Mineralogical Magazine, February 2013, Vol. 77(1), pp. 69–80

Cerchiaraite-(Fe) and cerchiaraite-(Al), two new barium
cyclosilicate chlorides from Italy and California, USA
A. R. KAMPF1,*, A. C. ROBERTS2, K. E. VENANCE2, C. CARBONE3, D. BELMONTE3, G. E. DUNNING4 AND
R. E. WALSTROM5
1

Mineral Sciences Department, Natural History Museum of Los Angeles County, 900 Exposition Boulevard, Los
Angeles, California 90007, USA
2
Geological Survey of Canada, 601 Booth Street, Ottawa, Ontario K1A 0E8, Canada
3
DISTAV, Università degli Studi di Genova, Corso Europa 26 - 16132 Genova, Italy
4773 Durshire Way, Sunnyvale, California 94087, USA
5
P.O. Box 1978, Silver City, New Mexico 88062, USA[Received 2 October 2012; Accepted 6 January 2013; Associate Editor: G. Diego Gatta]
ABSTRACTThe ideal formula for members of the cerchiaraite group is Ba4M4(Si4O12)O2(OH)4Cl2[Si2O3(OH)4],
where M represents Mn3+, Fe3+ or Al in the octahedral site. A sufﬁx-based naming scheme is used inwhich the original cerchiaraite is renamed cerchiaraite-(Mn) and two new minerals are named
cerchiaraite-(Fe) and cerchiaraite-(Al). The type localities for cerchiaraite-(Fe) are the Cerchiara mine,
Liguria, Italy and the Esquire No. 7 and No. 8 claims, Big Creek, Fresno County, California, USA. The
type localities for cerchiaraite-(Al) are the Esquire No. 1 claim, Rush Creek, Fresno County,
California, USA and the Esquire No. 7 and No. 8 claims noted above. At the Cerchiara mine,
cerchiaraite-(Fe) occurs in small fractures and veinlets in a Jurassic ophiolitic sequence. It is ofsecondary hydrothermal origin and occurs as tan to brown thin prisms and matted ﬁbres. Cerchiaraite(Fe) and cerchiaraite-(Al) from the Esquire No. 1, No. 7 and No. 8 claims occur in parallel-bedded
quartz-sanbornite vein assemblages which formed as a result of ﬂuid interaction along the margin of
the vein. At the Esquire No. 1, No. 7 and No. 8 claims, both cerchiaraite-(Fe) and cerchiaraite-(Al)occur as subparallel aggregates of blue to bluish green irregular prisms. Both minerals are transparent
with a vitreous lustre, Mohs hardness ~4, brittle tenacity, irregular fracture and no cleavage. The
calculated density of cerchiaraite-(Fe) is 3.710 g cm 3; the measured density of cerchiaraite-(Al) is
3.69(3) g cm 3 and the calculated density is 3.643 g cm 3. Cerchiaraite-(Fe) is uniaxial (+), with o =1.741(2) and e = 1.768(2); it is weakly pleochroic and O is colourless and E is yellow. Cerchiaraite(Al) is uniaxial ( ), with o = 1.695(2) and e = 1.677(2); it is strongly pleochroic and O is colourlessand E is blue. Electron-microprobe analyses yielded empirical formulae ranging from4+
3+
3+
(Ba3.82Na0.02 Ca0.04 )S3.88(Fe3+
3.42 Ti 0.27 Al 0.25 Mn 0.04 Mg 0.02 ) S4.00 Si 5.62 O 15.47 (OH) 9.31 Cl 2.22 (Cerchiara
3+2+2+mine) to Ba4.00(Al3+
Fe
Mg
Fe
Mn
)
2.40
1.12
0.12
0.06 S3.85Si5.78O15.34(OH)8.75Cl2.91 (Esquire No. 1 claim).
0.15
Cerchiaraite is tetragonal with Z = 2 and crystallizes in space group I4/mmm. The cell parameters forcerchiaraite-(Fe) are a = 14.3554(12), c = 6.0065(5) Å and V = 1237.80(5) Å3; those for cerchiaraite(Al) are a = 14.317(4), c = 6.0037(18) Å and V = 1230.6(6) Å3. In the cerchiaraite-(Fe) structure, SiO4
tetrahedra share corners forming a four-membered Si4O12 ring. The ring is corner-linked to an edgesharing chain of Fe3+O6 octahedra running parallel to c. A Cl site alternates along c with the Si4O12
ring. A large channel in the framework contains Ba atoms around its periphery and statistically
distributed Si2O7 silicate dimers and Cl atoms. The strong blue pleochroic colour is attributed toFe2+ Fe3+ intervalence charge transfer along the octahedral chain.

* E-mail: akampf@nhm.org
DOI: 10.1180/minmag.2013.077.1.07# 2013 The Mineralogical Society

A. R. KAMPF ET AL.
K EY WORDS : cerchiaraite-(Fe), cerchiaraite-(Al), cerchiaraite-(Mn), new mineral, crystal structure, cyclosilicate, electron microprobe analysis, intervalence charge transfer, Big Creek
Rush Creek, Fresno County,
California, USA, Cerchiara mine, Liguria, Italy.

Introduction
their names and the new name for the original
cerchiaraite have been approved by theCommission on New Minerals, Nomenclature
and Classiﬁcation of the International
Mineralogical Association.
The descriptions of the new minerals are based
upon ﬁve cotype specimens deposited at the
Natural History Museum of Los Angeles
County, 900 Exposition Boulevard, Los Angeles,
California 90007, USA. A specimen from theEsquire No. 1 claim, which contains crystals withcompositions that are all in the Al-dominant
range, has been assigned catalogue number 63519
and is referred to as ‘Esq1’. Specimens from theEsquire No. 7 and No. 8 claims, which containcrystals representing both Fe- and Al-dominantcompositions, have been assigned catalogue
numbers 63517 and 63518 and are referred to as‘Esq7’ and ‘Esq8’, respectively. Specimens fromthe Cerchiara mine have been assigned catalogue
numbers 63517 and 63518 and are referred to as‘Cer1’ and ‘Cer2’, respectively. Crystals fromCer1 have compositions close to the Fe
endmember; crystals from Cer2, are Fe-dominantand exhibit signiﬁcant substitution of Mn for Fe.

THE sanbornite deposits which are located along
Big Creek and Rush Creek (Walstrom andLeising, 2005) in Fresno County and at
Trumbull Peak (Dunning and Cooper, 1999) inMariposa County, California, USA, have yieldeda wealth of exotic minerals, including 17 new
species. The ﬁrst of these, sanbornite, wasdescribed by Rogers (1932) from Trumbull
Peak; fencooperite was described from the same
locality by Roberts et al. (2001). Seven of the new
species, namely fresnoite, krauskopﬁte, macdonaldite, muirite, traskite, verplanckite andwalstromite, were described from Big Creek andRush Creek by Alfors et al. (1965), these were
followed by alforsite (Newberry et al., 1981),
titantaramellite (Alfors and Pabst, 1984), bigcreekite (Basciano et al., 2001a), kampﬁte (Basciano
et al., 2001b), devitoite (Kampf et al., 2010) andferroericssonite (Kampf et al., 2011). In thispaper, we report the two new minerals, cerchiaraite-(Fe) and cerchiaraite-(Al), from Big Creek
and Rush Creek.
When they were discovered at the deposits along
Big Creek and Rush Creek by one of the authors(REW) in the mid-1960s, the new minerals
described herein were thought to be a single
phase, which was referred to as ‘mineral 10’.
Following the description of cerchiaraite from thehistoric Cerchiara mine in the northern Apennines,
Italy, by Basso et al. (2000), the similarity of‘mineral 10’ to cerchiaraite was recognized bycomparing their X-ray powder diffraction data.
Subsequent investigations have demonstrated that‘mineral 10’ corresponds to two species withidentical frameworks, the Fe3+- and Al-analoguesof cerchiaraite. The research has also shown that
the Fe3+-analogue occurs at the Cerchiara mine.
The cerchiaraite group is therefore made up of
three species and in accordance with Mills et al.
(2009) they have been named using a sufﬁx-based
scheme in which cerchiaraite is the root name andthe single sufﬁx corresponds to the dominantcation (Mn, Fe or Al) in the octahedral site. The
original cerchiaraite described by Basso et al.
(2000) is renamed cerchiaraite-(Mn) and the two
new minerals, described herein, are cerchiaraite(Fe) and cerchiaraite-(Al). The new minerals(IMA 2012-012 and IMA 2012-011, respectively),

Occurrence and paragenesis
Cerchiaraite-(Fe) occurs at the Cerchiara mine,
Borghetto Vara, Vara Valley, La Spezia Province,
Liguria, Italy and at the Esquire No. 7 and No. 8
claims, Big Creek, eastern Fresno County,
California, USA. The locations of the claims are
as follows: Esquire No. 7 is at SE SE, Section
27, T11S., R25E., Mount Diablo Meridian,
36º56’40’’N, 119º14’28’’W; Esquire No. 8 is at
SE SW, Section 22, T11S., R25E., Mount
Diablo Meridian, 36º56’42’’N, 119º14’12’’W.
Cerchiaraite-(Al) occurs at the Esquire No. 1
claim, Rush Creek, eastern Fresno County,
California, USA [which is located at NE
NW, Section 16, T11S., R25E., Mount Diablo
Meridian, 37º05’N, 119º16’20’’W] and also at theEsquire No. 7 and No. 8 claims, noted above.
These are considered to be the type localities.
At the Cerchiara mine, cerchiaraite-(Fe) occurs
in small fractures and veinlets within themetacherts of a Jurassic ophiolitic sequence.
Associated minerals include aegirine, calcite,
70

CERCHIARAITE-(FE) AND CERCHIARAITE-(AL), TWO NEW BARIUM CYCLOSILICATE CHLORIDES

Mn-bearing diopside (variety schefferite), hematite, K-feldspar, norrishite and quartz. The
occurrence is very similar to that of cerchiaraite(Mn), which is described in detail by Basso et al.
(2000). The new mineral is of secondaryhydrothermal origin, related to re-equilibrationof the ophiolitic sequences during tectonometamorphic overprinting (~80 Ma) in prehnitepumpellyite facies conditions (P = 2 3 kbar, T= 250 300ºC) (Lucchetti et al., 1988). The
occurrence of cerchiaraite-(Fe) in metapelites in
the cherts suggests a sedimentary and/or diagenetic barium enrichment, followed by hydrothermal mobilization and concentration
processes along fractures (Cabella et al., 1993).
The samples of cerchiaraite-(Fe) and cerchiaraite-(Al) from the Esquire No. 1, No. 7 and No. 8
claims were collected during the mid-1960s by
one of the authors (REW). The mineral is found inparallel-bedded quartz-sanbornite vein assemblages. At the Esquire No. 1 claim, cerchiaraite(Al) is associated with bazirite, diopside, goethite,
opal, quartz, sanbornite, titantaramellite, traskite
and witherite. At the Esquire No. 7 claim,
cerchiaraite-(Fe) and cerchiaraite-(Al) are associated with bazirite, diopside, muirite, pyrrhotite,
Ba-rich tobermorite, traskite and witherite. At theEsquire No. 8 claim, they are associated withbazirite, calcite, diopside, pyrrhotite, titantaramellite and Ba-rich tobermorite. A description of
the mineralogy of the sanbornite deposits locatedalong Big Creek and Rush Creek in eastern
Fresno County, California is provided by
Walstrom and Leising (2005). The mineralformed on the margins of quartz-sanbornite
veins as a result of ﬂuid interactions. The
environment in which the cerchiaraite phases
occur at the Esquire No. 1, No. 7 and No. 8 claims
appears to have been less oxidizing than at
Cerchiara mine, based upon the pleochroic blue
colour of the Esquire crystals (see below).
The new minerals have also been found at
Trumbull Peak, Mariposa County, California,
USA (Dunning and Cooper, 1999), the Baumannprospect, Chickencoop Canyon, Tulare County,
California, USA (Walstrom and Dunning, 2003)
and the Gunn claim, MacMillan Pass, Yukon
Territory, Canada (the type locality for pellyite;
Montgomery et al., 1972). Material from all three
localities has compositions between the Fe and Al
endmembers, although all of the samples tested
thus far from Trumbull Peak fall into the Fedominant range. Material from the Gunn claim
has been referred to as ‘mineral C’.

FIG. 1. Cerchiaraite-(Fe) with hematite (upper right)
from the Cerchiara mine (specimen Cer1); ﬁeld of viewis 3 mm.

Physical and optical properties
At the Cerchiara mine, cerchiaraite-(Fe) occurs as
tan to brown thin prisms with square crosssections. Near-endmember cerchiaraite-(Fe)(Cer1) occurs as matted aggregates of very thintan ﬁbres (Fig. 1); more Mn-rich cerchiaraite-(Fe)(Cer2) occurs as coarser brown crystals reaching
2 mm in length and 0.1 mm across. The streak
varies from nearly colourless to tan. At theEsquire No. 1, No. 7 and No. 8 claims, both
cerchiaraite-(Fe) and cerchiaraite-(Al) occur as
blue, greenish blue and bluish green irregularprisms in subparallel crystal aggregates which are
generally less than 1 mm across (Figs 2 and 3).
The streak is pale green-blue.

FIG. 2. Cerchiaraite-(Fe) cerchiaraite-(Al) with pyrrhotite (brown metallic), muirite (yellow), traskite (orange)and diopside (nearly colourless) embedded in witherite
from the Esquire No. 7 claim; ﬁeld of view is 3 mm.

71

A. R. KAMPF ET AL.

diameter. The acquisition times were 10 s on thepeak and 5 s on the low and high backgroundpositions. Data were reduced, with a ZAF matrix
correction (Armstrong, 1988), using Probe forWindows software. A variety of natural andsynthetic minerals and metals were used as
standards.
Insufﬁcient material was available for a direct
determination of H2O, which was calculated bystoichiometry based upon 27 anions (O + Cl = 27)
such that there were no more than four cations ineither the large cation sites (Ba + Na + Ca = 4) or
the octahedral site (Fe + Al + Mn + Mg + Ti = 4).
Analytical data for samples Cer1, Cer2, Esq1,
Esq7 and Esq8 and the corresponding empiricalformulae are given in Table 1. The presence of asmall amount of Fe2+ in samples from the Esquire
claims is revealed by the strong blue pleochroismof the crystals. On the basis of bond-valence
analysis (see below) Fe in the structure wasallocated as 90% Fe3+ and 10% Fe2+. The
presence of Fe2+ indicates that all of the Mn
must be Mn2+ in the Esquire samples. The low
analytical total for Cer1 is due to the very limited
thickness of the crystals.
The atom percentages of Mn, Fe and Al in thestudied specimens, and in cerchiaraite-(Mn)(labelled Cer0; Basso et al., 2000), are plottedin Fig. 4. The composition of cerchiaraite fromthe Cerchiara mine varies between the Mn and Fe
endmembers and contains relatively little Al. The
compositions from the three Esquire claims are
low in Mn and cover a broad range on either side

FIG. 3. Cerchiaraite-(Fe) cerchiaraite-(Al) with pyrrhotite (brown metallic), tobermorite (white silky) anddiopside (pale yellow) embedded in calcite from theEsquire No. 8 claim; ﬁeld of view is 3 mm.

Cerchiaraite-(Fe) and cerchiaraite-(Al) crystals
are transparent and have a vitreous lustre. They do
not ﬂuoresce in long-wave or short-wave ultraviolet light. Their Mohs hardness is about 4,their tenacity brittle, their fracture irregular andthey exhibit no cleavage. The density of the nearendmember cerchiaraite-(Fe) crystals on Cer1
could not be measured because of difﬁculty inworking with the very thin ﬁbres. The calculated
density for these crystals is 3.710 g cm 3, basedon the empirical formula and the unit-celldimensions determined by single-crystal X-ray
diffraction. The density of cerchiaraite-(Al)crystals on specimen Esq1 determined by thesink ﬂoat technique in an aqueous solution of
sodium polytungstate is 3.69(3) g cm 3; thecalculated density is 3.643 g cm 3, based on theempirical formula and unit-cell dimensions
reﬁned from powder-diffraction data.
The optical properties of cerchiaraite-(Fe) andcerchiaraite-(Al) were measured in white light.
Cerchiaraite-(Fe) is uniaxial (+), with o =1.741(2) and e = 1.768(2); it is weakly pleochroic,with O colourless and E yellow. Cerchiaraite-(Al)is uniaxial ( ), with o = 1.695(2) and e =1.677(2); it is strongly pleochroic with O colourless and E blue.
Chemical composition
Chemical analyses were carried out on a Cameca
SX-50 electron microprobe (EMP) ﬁtted with four
wavelength-dispersive spectrometers operating in
WDS mode at 15 kV, 10 nA with a 5 mm beam

FIG. 4. Ternary plot of cerchiaraite compositions based
upon atom% Mn, Fe and Al. The compositions labelled‘Cer0’ correspond to those of the original Mn-dominant
cerchiaraite of Basso et al. (2000).

72

96.31

Total

0.66
0.17
0.26
1.05

98.03

0.28
1.02
25.16
5.07
1.14
5.07

0.21
44.17
0.05
0.04

0.18
0.68
24.10
4.77

0.34
1.20
25.82
5.36

5.74 8.03
12.77 14.46

0.00
39.81
0.00
0.01

0.06
0.17
0.62
0.18

0.68
0.57

0.08
1.69
0.02
0.01

98.66

25.38
7.53
1.70
5.76

25.25 26.22
7.35 7.94

8.12 9.79

5.58 8.25

0.35 0.59
0.20 0.44

0.43
0.30
(7.27)
0.65
6.55
8.94

43.75 46.91

44.82

0.29
0.18

0.59

0.88

0.08
0.07

0.95

Esq1 [11 analyses (wt.%)]
Mean
Range
SD

98.23

24.90
6.89
1.55
5.81

(11.44)
1.08
10.30
5.74

0.12
1.09

43.85

24.29 25.37
6.50 7.41

3.77 6.81

9.62 14.99

0.06 0.18
0.18 1.69

41.89 45.75

0.30
0.31

0.92

1.76

0.04
0.50

1.08

Esq7 [18 analyses (wt.%)]
Mean
Range
SD

99.05

25.15
6.73
1.52
6.24

(9.90)
0.89
8.91
7.22

0.21
0.38

44.84

24.61 26.14
6.48 6.92

6.40 8.14

8.63 11.49

0.12 0.31
0.16 0.74

43.21 46.09

0.50
0.18

0.60

0.90

0.06
0.17

0.99

Esq8 [11 analyses (wt.%)]
Mean
Range
SD

* The presence of a small amount of Fe2+ in samples from the Esquire claims is indicated by the strong blue pleochroism; based upon the bond-valence analysis Fe has been
allocated as 90% Fe3+ and 10% Fe2+; furthermore, the presence of Fe2+ indicates that all Mn must be present as Mn2+.
Empirical formulae (based on 27 anions):
4+
3+
3+
+
Cer1: (Ba3.82Na0.02Ca0.04)S3.88(Fe3+
3.42Ti0.27Al0.25Mn0.04Mg0.02)S4.00Si5.62O15.47(OH)9.31Cl2.22
3+
3+
4+
3+
Cer2: (Ba3.88Na0.04Ca0.01)S3.93(Fe2.47Mn1.26Ti0.18Al0.08Mg+0.01)S4.00Si5.98O16.92(OH)8.04Cl2.04
3+2+
2+
Esq1: Ba4.00(Al3+2.40Fe1.12Mg0.15Fe0.12Mn0.06)S3.85Si5.78O15.34(OH)8.75Cl2.91
3+2+
2+
Esq7: Ba4.00(Fe3+
Al
Fe
Mn
Mg
0.04)S3.83Si5.80O15.26(OH)9.02Cl2.72
1.80
1.57 0.21
0.21
3+
2+
2+
Esq8: Ba4.00(Al3+
1.94Fe1.53Fe0.17Mn0.07Mg0.07)S3.78Si5.73O14.92(OH)9.48Cl2.60

0.94
2.25
23.83
5.98

6.96
13.82

0.22 0.04 0.46 0.18
19.03 18.25 20.26 0.59

0.87 0.74
1.51 0.52
23.51 23.26
5.47 5.13
1.23
5.84

0.09
41.65
0.03
0.02

0.13
42.08
0.42
0.13

Cer2 [8 analyses (wt.%)]
Mean
Range
SD

0.05
1.10
0.13
0.05

0.05 0.00
40.81 39.13
0.17 0.03
0.06 0.00

Cer1 [10 analyses (wt.%)]
Mean
Range
SD

Na2O
BaO
CaO
MgO
MnO*
Mn2O3
Fe2O3
FeO*
Fe2O3*
Al2O3
TiO2
SiO2
Cl
O=Cl
H 2O

Const.

TABLE 1. Analytical data for cerchiaraite-(Fe) and cerchiaraite-(Al).

A. R. KAMPF ET AL.

of the boundary between the Fe and Al
endmembers; they do not approach theendmember compositions, extending between
Fe:Al ratios of 75:25 and 25:75.
The ideal formula for members of thecerchiaraite group is Ba4M4(Si4O12)O2(OH)4Cl2[Si2O3(OH)4], in which M represents the cation in
the octahedral site, which can be Mn, Fe or Al.
The endmember formula for cerchiaraite-(Fe)requires BaO 43.19, Fe2O3 22.49, SiO2 25.38,

1.13; total
H 2 O 5.07, Cl 4.99, O=Cl
100.00 wt.%. The endmember formula for cerchiaraite-(Al) requires BaO 47.01, Al2O3 15.63,
SiO2 27.63, H2O 5.52, Cl 5.43, O=Cl 1.23; total
100.00 wt.%. Note that Basso et al. (2000)
reported an ideal formula for cerchiaraite-(Mn)with only one Cl, even though their empiricalformula included 1.54 Cl atoms per formula unit
(a.p.f.u). All of our empirical formulae for
cerchiaraite-(Fe) and cerchiaraite-(Al) (Table 1)

TABLE 2. Powder X-ray data for cerchiaraite-(Fe) (sample Cer1).
Iobs

dobs (Å)

dcalc (Å)

Icalc

hkl

25
17
21
7
5
26
9
19

10.23
7.21
5.57
5.09
4.56
4.403
3.751
3.593

48
18

3.327
3.214

70

3.016

8

2.887

16

2.788

100

2.595

8

2.470

29

2.258

18

2.107

19

2.034

10.1366
7.16775.5466
5.06834.53324.38663.74153.58383.37893.31683.20553.0102
3.00752.88332.81142.77332.58812.58642.53422.45852.26662.24652.19332.09822.05382.02732.01371.98801.98571.91361.90351.88231.87141.87081.8101
1.79191.7903

40
30
39
7
9
42
11
38
7
73
38
100
19
8
12
21
59
76
38
11
4
35
5
33
9
11
6
4
5
7
4
17
34
9
42
15
10

110
200
101
220
310
211
301
400
330
321
420
411
002
112
510
202
501
222
440
530
620
332
422
541
512
550
631
640
103
213
532
730
721
602
622
800
323

20

1.907

26

1.880

39

1.8118

{
{
{
{
{
{

{
{

Iobs

dobs (Å)

dcalc (Å)

Icalc

hkl

11

1.7439{ 1.7384
1.736916

1.681819

1.6552

6
11
8
24
18
5
7
5
5
7
13
9
7
4
4
17
14
13
6
5
4
4
4
16
11
5
8
6
9
3
4
7
9
6

820
413
552
642
503
840
732
910
901
761
004
543
851
662
860
941
723
912
950
404
424
871
772
10·0·2444
10·2·2952
11·2·1
10·5·1
10·4·2853
12·2·0
943
734

9

{
1.6016 {23

1.5062{8

1.4755{431.4107{29

1.2980{141.2609{7

1.2162{17

1.1796{

1.68111.65841.64311.60271.5956
1.58311.53971.50541.50381.49361.47331.47301.43351.41471.40491.40091.3924
1.3866
1.36141.31591.30471.29411.2932
1.27351.26351.25401.25401.21711.21101.1784
1.17791.1749Only calculated lines with intensities of 4 or greater are listed, unless they correspond to observed lines. The
calculated powder data are based on the structure reﬁnement for Esq8.

74

CERCHIARAITE-(FE) AND CERCHIARAITE-(AL), TWO NEW BARIUM CYCLOSILICATE CHLORIDES

to propose two Cl a.p.f.u. (and 27 total anions) for
the ideal formula. The other samples, Cer1, Esq1,
Esq7 and Esq 8, exhibit signiﬁcant deﬁciencies in
Si and excesses of Cl.
The Gladstone Dale compatibility indices,
1(KP/KC), for Cer1 and Esq1 are 0.010 and
0.007, respectively; both of these are in the
superior range (Mandarino, 1981).

have between two and three Cl a.p.f.u. We did notobserve any evidence that Cl migration, such asthat reported for F and Cl in apatite by Stormer etal. (1993), produced higher than actual Cl values
in the EMP analyses. In the crystal structure (seebelow), one Cl a.p.f.u. is located at a fully
occupied Cl site (Cl1) at the origin [0;0;0]. The
additional Cl is located at a partially occupied
channel site (Cl2) 0.8 Å from the partiallyoccupied O5 site of the channel silicate group,
leading to the conclusion that both the channel Cl
and the silicate group cannot be locally present at
the same time. Those samples that provide close
to the ideal six Si a.p.f.u., Cer0 and Cer2, have
1.54 and 2.04 Cl a.p.f.u., respectively, leading us

X-ray crystallography and structure
reﬁnement
Powder and single-crystal X-ray studies werecarried out using a Rigaku R-Axis Rapid II curved
imaging plate microdiffractometer, with mono-

TABLE 3. Powder X-ray data for cerchiaraite-(Al) (sample Esq1).
Iobs

dobs (Å)

dcalc (Å)

Icalc

hkl

39
9
33
13

10.15
7.16
5.555
5.066

39

4.407

8
16

3.736
3.584

77
24

3.316
3.201

10.1237
7.15855.53655.06184.52744.37953.73583.57933.37463.31193.20143.00583.00182.87792.80782.76822.58452.58192.53092.45532.43092.38622.30002.26372.24282.09532.05062.02472.01101.98191.9349

41
9
39
18
9
33
7
23
6
80
27
100
24
8
11
10
56
51
25
13
2
6
7
6
36
33
9
10
8
5
4

110
200
101
220
310
211
301
400
330
321
420
411
002
112
510
202
501
222
440
530
521
600
402
620
332
541
512
550
631
103
442

100

3.009

13

2.870

15

2.779

{

{

93

{
2.580 {

11
16
3
2
9

2.527
2.463
2.407
2.368
2.306

38

2.244

21

2.097

43

2.029

{

{

Iobs

dobs (Å)

dcalc (Å)

Icalc

hkl

1.91011.90051.87991.86891.86791.84551.8074
1.7896
1.78711.7362
1.73391.67861.65601.6403
1.5933
1.5811
1.53771.50341.50091.4912
1.47131.41281.40271.39891.39061.3142
1.30291.2922
1.29101.26181.2524
1.2524

7
4
20
28
6
3
26
10
8
3
7
8
15
18
7
5
3
4
9
7
4
14
14
11
5
4
5
13
8
7
9
4

213
532
730
721
602
303
622
800
323
820
413
552
642
503
732
910
901
761
004
543
851
941
723
912
950
871
772
10·0·2444952
10·5·1
11·2·1

68

1.880

{

33

1.8004{15

1.7395{10

1.681629

1.647317{
1.5920 {13

1.499521{
1.4764 {54

1.403122

1.301337

1.2570{{{

Only calculated lines with intensities of 3 or greater are listed, unless they correspond to observed lines. The
calculated powder data are based on a whole-pattern-ﬁtting Rietveld structure reﬁnement for Esq1.

75

A. R. KAMPF ET AL.

an empirical absorption correction. The structure
was solved by direct methods using SIR2004(Burla et al., 2005) and reﬁned with SHELXL-97(Sheldrick, 2008). Most of the fully occupied sites
in the structure were located by direct methods;
the remaining sites, including those with partial
occupancies, were located in difference-Fourier
maps. The occupancy of the octahedral site
reﬁned to an Fe:Al ratio of 0.596:0.404, indicatingthat the crystal used was cerchiaraite-(Fe), rather
than cerchiaraite-(Al).
The analysis showed the Ba site on the
periphery of the channel to be fully occupied;
however, all of the other channel sites are
partially occupied. In the structure of cerchiaraite[now cerchiaraite-(Mn)], Basso et al. (2000)
reported the Si2 tetrahedron to be statistically
distributed in the channel and to exhibit a highdegree of distortion. We found the same to be trueof the Si2 tetrahedron in cerchiaraite-(Fe). For the
Si2, O4 and O5 sites of the channel silicate group,

chromatic MoKa radiation. In the powderdiffraction studies, the observed d-spacings andintensities were determined by proﬁle ﬁtting using
JADE 2010 software. Powder data are presented
for samples Cer1 (Table 2) and Esq1 (Table 3), as
these have the closest compositions toendmember cerchiaraite-(Fe) and cerchiaraite(Al), respectively. Unit-cell parameters reﬁned
from the powder data using JADE 2010 softwarewith whole pattern ﬁtting are as follows: a =14.3554(12), c = 6.0065(5) Å with V = 1237.80(5) Å3
for Cer1 and a = 14.317(4), c = 6.0037(18) Å with
V = 1230.6(6) Å3 for Esq1. The unit-cellparameters reﬁned from the powder data should
be considered the most deﬁnitive as they wereobtained from material closest to the endmember
compositions.
Single-crystal structure data were obtained
from cerchiaraite-(Fe) from specimen Esq8. The
Rigaku CrystalClear software package was used
to process these data, including the application of

TABLE 4. Data collection and structure reﬁnement details for crystal from Esq8 corresponding to cerchiaraite-(Fe).
Diffractometer
X-ray radiation; power
Temperature
Structural FormulaSpace group
Unit-cell dimensions
Z
V
Density (for above formula)
Absorption coefficientF(000)
Crystal sizey range
Index ranges
Reflections collected/unique
Reflections with Fo > 4sF
Completeness to y = 25.03º
Refinement method
Parameters refined
GoF
Final R indices [Fo > 4sF]
R indices (all data)
Largest diff. peak / hole

Rigaku R-Axis Rapid II
MoKa (l = 0.71075 Å); 50 kV, 40 mA
298(2) K
Ba4Fe3+
2.38Al1.62Si6.04Cl2.70O25.17H8.88
I4/mmma = 14.3554(12) Å
c = 6.0065(5) Å21237.80(18) Å3
3.765 g cm 3
8.373 mm 11295.670640640 mm
3.68 to 25.03º
17 4 h 4 17, 17 4 k 4 17, 7 4 l 4 7
10,966/343 [Rint = 0.0646]
329
98.0%
Full-matrix least-squares on F2
59
1.134
R1 = 0.0253, wR2 = 0.0557
R1 = 0.0269, wR2 = 0.0566+0.883 / 0.799 e A 3

Rint = S|F2o F2o(mean)|/S[F2o].
GoF = S = {S[w(F2o F2c )2]/(n p)}.
R1 = S||Fo| |Fc||/S|Fo|.
wR2 = {S[w(F2o F2c )2]/S[w(F2o)2]}.
w = 1/[s2(F2o) + (aP)2 + bP] where a is 0.0213, b is 17.7504 and P is [2F2c + Max(F2o,0)]/3.

76

00.0001(5)00000.0018(14)
0
0
0
0

77

* Reﬁned occupancies are M (Fe/Al): 0.596/0.404(12); Si2: 0.255(11); Cl2: 0.21(3); O4: 0.24(3); O5: 0.52(7).

00.0001(5)0000.042(12)0.0018(14)0000.074(19)0.0254(4)0.0156(9)0.0167(13)0.023(5)0.036(3)0.14(3)0.015(2)0.024(3)0.028(4)0.05(3)0.09(3)0.0222(4)0.0207(7)0.0164(8)0.019(5)0.0240(16)0.073(10)0.0254(15)0.039(3)0.011(3)0.016(18)0.10(2)0.0349(4)0.0207(7)0.0164(8)0.041(6)0.0240(16)0.037(10)0.0254(15)0.026(3)0.037(4)0.04(2)0.22(4)0.0275(2)0.0190(6)0.0165(6)0.027(3)0.0279(12)0.082(13)0.0218(10)0.0293(12)0.0256(16)0.036(13)0.139(18)00000.118(9)0.2268(7)0000.247(9)0
0.38855(13)0.1121(5)00.1388(15)0.3460(2)0.3076(4)00.126(3)
Ba
M
Si1
Si2
Cl1
Cl2
O1
O2
O3
O4
O5

0.21637(5)
0.38855(13)0.4183(6)0
0.3460(2)0.1766(4)0.3686(5)0.394(2)


U23
U33
U22
U11
x/a

y/b

The crystal structure of cerchiaraite-(Fe)(Fig. 5) is essentially identical to that reported
by Basso et al. (2000) for cerchiaraite [nowcerchiaraite-(Mn)]. In the structure, SiO4
tetrahedra share corners to form a fourmembered Si4O12 ring about the fourfold axis
[0,0,z]. The ring is corner-linked to an edgesharing chain of Fe3+O6 octahedra that runs
parallel to c. The framework thereby createdcontains a large channel centred about the 42
screw axis [0,,z] with Ba atoms positioned
around its periphery. Two silicate dimers,
Si2O3(OH)4, p.f.u. are statistically distributed
within the channel. One fully occupied Cl site
is located on the fourfold axis, alternating along
c with Si4O12 rings. A feature not reported by
Basso et al. (2000) is an additional partiallyoccupied Cl site (Cl2) in the channel, which
accounts for approximately one Cl a.p.f.u. if
there are two silicate dimers p.f.u., but which
can accommodate more Cl if there are less than
two silicate dimers. Note that the very low
bond-valence sum of 0.33 vu for Cl2 is likely to
be augmented by two hydrogen bonds from theO2 OH groups.
Crystals from the Esquire No. 8 claim (andalso from the Esquire No. 1 and No. 7 claims)
exhibit a strongly pleochroic blue colour
parallel to c, which corresponds to the directionof the edge-sharing octahedral chains. The

Ueq

Description of the structurez/c

TABLE 5. Atom coordinates and displacement parameters (Å2) for cerchiaraite-(Fe).

U13

U12

Basso et al. (2000) assigned occupancies of , and , respectively. Our reﬁned occupancies
for these sites are 0.255(11), 0.24(3) and0.52(7), respectively. In addition, we found asigniﬁcant residual peak 0.80 Å from the O5
site. This peak is only 1.42 Å from Si2, whichis too close for a Si O bond; however, the peakis at an appropriate distance from the Ba site
(3.10 Å) to correspond to a partially occupied
Cl site and was assigned as such.
The details of the data collection andstructure reﬁnement are provided in Table 4,
the ﬁnal atom coordinates and displacement
parameters in Table 5, selected interatomic
distances and angles in Table 6 and bondvalence summations in Table 7. Lists ofobserved and calculated structure factors havebeen deposited with Mineralogical Magazine
and can be downloaded from http://www.minersoc.org/pages/e_journals/
dep_mat_mm.html.

0.000
0.0075(7)0.0010(10)0.006(4)000.005(2)0.009(2)000CERCHIARAITE-(FE) AND CERCHIARAITE-(AL), TWO NEW BARIUM CYCLOSILICATE CHLORIDES

A. R. KAMPF ET AL.

TABLE 6. Selected bond distances (Å) and angles (º) in cerchiaraite-(Fe).
Ba O4
Ba O5 (62)
Ba O2 (62)
Ba O1 (64)
Ba Cl2 (62)Ba Cl1<Ba–j>*

2.55(3)2.73(2)2.854(5)2.895(3)3.10(4)3.1061(7)2.897

M O1 (62)
M O2 (64)<M O>

1.955(5)2.012(4)1.993

Si1 O1 (62)
Si1 O3 (62)<Si1–O>1.612(5)1.626(2)1.619

O1 Si1 O1O1 Si1 O3 (64)
O3 Si1 O3

115.3(4)107.80(15)110.3(6)Si2 O4
Si2 O2
Si2 O5 (62)<Si2–O>
O2
O2
O4
O5

Si2
Si2
Si2
Si2

O4
O5 (62)O5 (62)O5

1.646(11)1.839(10)1.90(4)1.821
108.0(13)118.8(6)103.3(15)103(2)* Occupancies for partially occupied O and Cl atoms (O4, O5 and Cl2) have been used for calculating <Ba j>.

colour is clearly attributable to Fe 2+ Fe3+
intervalence charge transfer (IVCT). The<M O> of 1.993 Å is consistent with the site
being predominantly occupied by Al and Fe3+.
Furthermore, using a bond-valence parameter inaccord with the reﬁned site occupancy of Fe3+:Al= 0.595:0.405, the bond-valence sum (BVS) for
the site is 2.84 vu, conﬁrming the dominance oftrivalent cations. The somewhat low BVS (for atrivalent cation) is consistent with a small

FIG. 5. Structure of cerchiaraite (Esq8) viewed slightly canted down [001].

78

0.33
1.28
0.4762;0.94
0.9462;2.37
0.9962;?

1.98
1.93

0.14
1.25

0.2162?
0.4562;64?
0.1962;64?
0.5262?
1.0362?

Ba
M
Si1
Si2
Sum

Multiplicity is indicated by6?;; Ba2+ O and Fe3+ O bond strengths from Brown and Altermatt (1985); Al3+ O and Si4+ O bond strengths from Brese andO’Keefe (1991). The bond strengths for the M site are based upon the reﬁned Fe/Al occupancy. Multiplicities for O4, O5 and Cl2 are also based upon occupancies.

2.05
2.84
4.06
2.45
0.3360.21?
0.3264;
0.2661.04?
0.4960.24?

Cl1
O5
O4
O3
O2
O1

TABLE 7. Bond-valence analysis for cerchiaraite-(Fe). Values are expressed in valence units.

Cl2

Sum

CERCHIARAITE-(FE) AND CERCHIARAITE-(AL), TWO NEW BARIUM CYCLOSILICATE CHLORIDES

proportion of the Fe being Fe2+. For calculation of
the empirical formulae for the Esq1, Esq7 andEsq8 samples (Table 1), these considerations led
us to an approximate Fe allocation of 90% Fe3+
and 10% Fe2+.
Some comments on the highly unusual aciddisilicate group, Si2O3(OH)4, are warranted. This
group was reported in the structure of cerchiaraite
by Basso et al. (2000) and we noted the samegroup with a more distorted geometry in our
reﬁnement of the cerchiaraite-(Fe) structure. The
OH groups were regarded by Basso et al. (2000)
as being necessary from a bond-valence perspective. They dismissed the possibility of two insular
silicate groups, SiO(OH)3, on opposite sides of
the channel rather than the disilicate group
because that required too high a water content,
and too high an occupancy for the O4 site. The
statistical occupancy and disorder within thechannel leaves some doubt about the nature of
the silicate group. The distorted geometry of theSi2 tetrahedron and particularly its very long
Si O bond lengths (which provide a very low
bond-valence sum for Si2) are probably anartefact of the positional disorder.
It is worth noting that the disorder within thechannel suggests that other constituents, such as
H2O, SO4 or CO3, could be accommodated, as in
the closely related structures of bobmeyerite,
Pb4(Al3Cu)(Si4O12)(S0.5Si0.5O4)(OH)7Cl(H2O)3(Kampf et al., 2013) and ashburtonite,
Pb4Cu4(Si4O12)(OH)4Cl(HCO3)4 (Grice et al.,1991).
Acknowledgements
Reviewers Joel Grice and Stuart Mills are thanked
for their constructive comments. This study was
funded, in part, by the John Jago Trelawney
Endowment to the Mineral Sciences Departmentof the Natural History Museum of Los Angeles
County.
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80data_cerch-fe_audit_creation_method
SHELXL-97_chemical_name_systematic;?
;_chemical_name_common?
_chemical_melting_point?
_chemical_formula_moiety?
_chemical_formula_sum'H2.22 Al0.40 Ba Cl0.68 Fe0.60 O6.29 Si1.51'_chemical_formula_weight350.84loop__atom_type_symbol_atom_type_description_atom_type_scat_dispersion_real_atom_type_scat_dispersion_imag_atom_type_scat_source'Ba' 'Ba' -0.3244
2.2819'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Fe' 'Fe'
0.34630.8444'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Al' 'Al'
0.06450.0514'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Si' 'Si'
0.08170.0704'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''Cl' 'Cl'
0.14840.1585'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''O' 'O'
0.01060.0060'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4''H' 'H'
0.00000.0000'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'_symmetry_cell_setting_symmetry_space_group_name_H-M
loop__symmetry_equiv_pos_as_xyz'x, y, z''-y, x, z''-x, -y, z''y, -x, z''-x, y, z''y, x, z''x, -y, z''-y, -x, z''x+1/2, y+1/2, z+1/2''-y+1/2, x+1/2, z+1/2''-x+1/2, -y+1/2, z+1/2''y+1/2, -x+1/2, z+1/2''-x+1/2, y+1/2, z+1/2'?
I4/mmm'y+1/2, x+1/2, z+1/2''x+1/2, -y+1/2, z+1/2''-y+1/2, -x+1/2, z+1/2''-x, -y, -z''y, -x, -z''x, y, -z''-y, x, -z''x, -y, -z''-y, -x, -z''-x, y, -z''y, x, -z''-x+1/2, -y+1/2, -z+1/2''y+1/2, -x+1/2, -z+1/2''x+1/2, y+1/2, -z+1/2''-y+1/2, x+1/2, -z+1/2''x+1/2, -y+1/2, -z+1/2''-y+1/2, -x+1/2, -z+1/2''-x+1/2, y+1/2, -z+1/2''y+1/2, x+1/2, -z+1/2'_cell_length_a_cell_length_b_cell_length_c_cell_angle_alpha_cell_angle_beta_cell_angle_gamma_cell_volume_cell_formula_units_Z_cell_measurement_temperature_cell_measurement_reflns_used_cell_measurement_theta_min_cell_measurement_theta_max

14.3554(12)14.3554(12)6.0065(5)
90.00
90.00
90.00
1237.80(18)8293(2)?
?
?

_exptl_crystal_description_exptl_crystal_colour_exptl_crystal_size_max_exptl_crystal_size_mid_exptl_crystal_size_min_exptl_crystal_density_meas_exptl_crystal_density_diffrn_exptl_crystal_density_method_exptl_crystal_F_000_exptl_absorpt_coefficient_mu_exptl_absorpt_correction_type_exptl_absorpt_correction_T_min_exptl_absorpt_correction_T_max_exptl_absorpt_process_details

?
?
0.07
0.04
0.04
?
3.765
'not measured'
1296
8.373
multi-scan
0.59180.7306
Higashi2001_exptl_special_details;?
;_diffrn_ambient_temperature

293(2)

_diffrn_radiation_wavelength_diffrn_radiation_type_diffrn_radiation_source_diffrn_radiation_monochromator_diffrn_measurement_device_type_diffrn_measurement_method_diffrn_detector_area_resol_mean_diffrn_standards_number_diffrn_standards_interval_count_diffrn_standards_interval_time_diffrn_standards_decay_%_diffrn_reflns_number_diffrn_reflns_av_R_equivalents_diffrn_reflns_av_sigmaI/netI_diffrn_reflns_limit_h_min_diffrn_reflns_limit_h_max_diffrn_reflns_limit_k_min_diffrn_reflns_limit_k_max_diffrn_reflns_limit_l_min_diffrn_reflns_limit_l_max_diffrn_reflns_theta_min_diffrn_reflns_theta_max_reflns_number_total_reflns_number_gt_reflns_threshold_expression

0.71075
MoK\a'fine-focus sealed tube'
graphite
?
?
?
?
?
?
?
10966
0.06460.0170
-17
17
-17
17
-7
7
3.68
25.03
343
329
>2sigma(I)_computing_data_collection_computing_cell_refinement_computing_data_reduction_computing_structure_solution_computing_structure_refinement_computing_molecular_graphics_computing_publication_material?
?
?
'SHELXS-97 (Sheldrick, 1990)''SHELXL-97 (Sheldrick, 1997)'?
?

_refine_special_details;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR
andgoodness of fit S are based on F^2^, conventional R-factors R are basedon F, with F set to zero for negative F^2^. The threshold expression ofF^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. andisnot relevant to the choice of reflections for refinement. R-factors
basedon F^2^ are statistically about twice as large as those based on F, andRfactors based on ALL data will be even larger.
;_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type
full_refine_ls_weighting_scheme
calc_refine_ls_weighting_details'calc w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+17.7504P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary_atom_sites_solution_secondary_atom_sites_solution_hydrogens_refine_ls_hydrogen_treatment_refine_ls_extinction_method_refine_ls_extinction_coef_refine_ls_number_reflns_refine_ls_number_parameters_refine_ls_number_restraints_refine_ls_R_factor_all_refine_ls_R_factor_gt_refine_ls_wR_factor_ref_refine_ls_wR_factor_gt_refine_ls_goodness_of_fit_ref_refine_ls_restrained_S_all_refine_ls_shift/su_max_refine_ls_shift/su_mean

directdifmap
geom
mixed
none
?
343
59
0
0.02690.02530.0566
0.0557
1.134
1.134
0.000
0.000

loop_
_atom_site_label_atom_site_type_symbol_atom_site_fract_x_atom_site_fract_y_atom_site_fract_z_atom_site_U_iso_or_equiv_atom_site_adp_type_atom_site_occupancy_atom_site_symmetry_multiplicity_atom_site_calc_flag_atom_site_refinement_flags_atom_site_disorder_assembly_atom_site_disorder_group
Ba Ba 0.21637(5) 0.0000 0.0000 0.0275(2) Uani 1 4 d S . .
Fe Fe 0.2500 0.2500 0.2500 0.0190(6) Uani 0.596(12) 4 d SP . .
Al Al 0.2500 0.2500 0.2500 0.0190(6) Uani 0.404(12) 4 d SP . .
Si1 Si 0.38855(13) 0.38855(13) 0.0000 0.0165(6) Uani 1 4 d S . .
Si2 Si 0.4183(6) 0.1121(5) 0.0000 0.027(3) Uani 0.255(11) 2 d SP . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0279(12) Uani 1 16 d S . .
O1 O 0.3460(2) 0.3460(2) 0.2268(7) 0.0218(10) Uani 1 2 d S . .
O2 O 0.1766(4) 0.3076(4) 0.0000 0.0293(12) Uani 1 2 d S . .
O3 O 0.3686(5) 0.5000 0.0000 0.0256(16) Uani 1 4 d S . .
O4 O 0.394(2) 0.0000 0.0000 0.036(13) Uani 0.24(3) 4 d SP . .
O5 O 0.5000 0.126(3) 0.247(9) 0.139(18) Uani 0.52(7) 2 d SP . .
Cl2 Cl 0.5000 0.1388(15) 0.118(9) 0.082(13) Uani 0.21(3) 2 d SP . .
loop__atom_site_aniso_label_atom_site_aniso_U_11_atom_site_aniso_U_22_atom_site_aniso_U_33_atom_site_aniso_U_23_atom_site_aniso_U_13_atom_site_aniso_U_12
Ba 0.0349(4) 0.0222(4) 0.0254(4) 0.000 0.000 0.000

Fe 0.0207(7) 0.0207(7) 0.0156(9) 0.0001(5) 0.0001(5) -0.0075(7)Al 0.0207(7) 0.0207(7) 0.0156(9) 0.0001(5) 0.0001(5) -0.0075(7)Si1 0.0164(8) 0.0164(8) 0.0167(13) 0.000 0.000 -0.0010(10)Si2 0.041(6) 0.019(5) 0.023(5) 0.000 0.000 0.006(4)Cl1 0.0240(16) 0.0240(16) 0.036(3) 0.000 0.000 0.000
O1 0.0254(15) 0.0254(15) 0.015(2) 0.0018(14) 0.0018(14) -0.005(2)O2 0.026(3) 0.039(3) 0.024(3) 0.000 0.000 -0.009(2)O3 0.037(4) 0.011(3) 0.028(4) 0.000 0.000 0.000
O4 0.04(2) 0.016(18) 0.05(3) 0.000 0.000 0.000
O5 0.22(4) 0.10(2) 0.09(3) -0.074(19) 0.000 0.000
Cl2 0.037(10) 0.073(10) 0.14(3) -0.042(12) 0.000 0.000_geom_special_details;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are
only
used when they are defined by crystal symmetry. An approximate(isotropic)
treatment of cell esds is used for estimating esds involving l.s.
planes.
;loop__geom_bond_atom_site_label_1_geom_bond_atom_site_label_2_geom_bond_distance_geom_bond_site_symmetry_2_geom_bond_publ_flag
Ba O4 2.55(3) . ?
Ba O5 2.73(2) 28_545 ?
Ba O5 2.73(2) 10_544 ?
Ba O2 2.854(5) 6 ?
Ba O2 2.854(5) 18 ?
Ba O1 2.895(3) 10_544 ?
Ba O1 2.895(3) 25 ?
Ba O1 2.895(3) 28_545 ?
Ba O1 2.895(3) 11_554 ?
Ba Cl2 3.10(4) 28_545 ?
Ba Cl2 3.10(4) 10_544 ?
Ba Cl1 3.1061(7) . ?
Ba O3 3.241(3) 25_554 ?
Ba O3 3.241(3) 25 ?
Fe O1 1.955(5) . ?
Fe O1 1.955(5) 25 ?
Fe O2 2.012(4) . ?
Fe O2 2.012(4) 30 ?
Fe O2 2.012(4) 6 ?
Fe O2 2.012(4) 25 ?
Si1 O1 1.612(5) . ?
Si1 O1 1.612(5) 19 ?
Si1 O3 1.626(2) . ?

Si1 O3 1.626(2) 2_655 ?
Si2 Cl2 1.42(3) . ?
Si2 Cl2 1.42(3) 19 ?
Si2 O4 1.646(11) . ?
Si2 O2 1.839(10) 6 ?
Si2 O5 1.90(4) 19 ?
Si2 O5 1.90(4) . ?
Si2 O5 2.30(4) 10_544 ?
Si2 O5 2.30(4) 28_545 ?
Cl1 Ba 3.1061(7) 18 ?
Cl1 Ba 3.1061(7) 2 ?
Cl1 Ba 3.1061(7) 17 ?
O1 Ba 2.895(3) 26 ?
O1 Ba 2.895(3) 25 ?
O1 Ba 4.974(4) 25_554 ?
O1 Ba 4.974(4) 26_554 ?
O2 Si2 1.839(10) 6 ?
O2 Al 2.012(4) 11_554 ?
O2 Fe 2.012(4) 11_554 ?
O2 Ba 2.854(5) 2 ?
O2 Ba 4.360(4) 25 ?
O2 Ba 4.360(4) 25_554 ?
O3 Si1 1.625(2) 18_565 ?
O3 Ba 3.241(3) 25_554 ?
O3 Ba 3.241(3) 25 ?
O3 Ba 4.715(3) 10 ?
O3 Ba 4.715(3) 26_554 ?
O3 Ba 4.715(3) 10_554 ?
O3 Ba 4.715(3) 26 ?
O4 O5 1.54(6) 10_544 ?
O4 O5 1.54(6) 28_545 ?
O4 Si2 1.646(11) 21 ?
O5 Cl2 0.80(3) . ?
O5 O4 1.54(6) 26 ?
O5 Si2 1.90(4) 5_655 ?
O5 Si2 2.30(4) 26 ?
O5 Si2 2.30(4) 30 ?
O5 Ba 2.73(2) 26 ?
O5 Ba 4.694(12) 17_655 ?
O5 Ba 5.03(6) 26_554 ?
Cl2 Cl2 1.42(11) 19 ?
Cl2 Si2 1.42(3) 5_655 ?
Cl2 Ba 3.10(4) 26 ?
Cl2 Ba 4.25(5) 26_554 ?
Cl2 Ba 4.588(11) 17_655 ?
loop__geom_angle_atom_site_label_1_geom_angle_atom_site_label_2_geom_angle_atom_site_label_3_geom_angle_geom_angle_site_symmetry_1_geom_angle_site_symmetry_3_geom_angle_publ_flag

O4 Ba O5 33.8(13) . 28_545 ?
O4 Ba O5 33.8(13) . 10_544 ?
O5 Ba O5 68(3) 28_545 10_544 ?
O4 Ba O2 62.68(11) . 6 ?
O5 Ba O2 67.6(4) 28_545 6 ?
O5 Ba O2 67.6(4) 10_544 6 ?
O4 Ba O2 62.68(11) . 18 ?
O5 Ba O2 67.6(4) 28_545 18 ?
O5 Ba O2 67.6(4) 10_544 18 ?
O2 Ba O2 125.4(2) 6 18 ?
O4 Ba O1 108.03(8) . 10_544 ?
O5 Ba O1 124.9(5) 28_545 10_544 ?
O5 Ba O1 86.7(8) 10_544 10_544 ?
O2 Ba O1 145.12(7) 6 10_544 ?
O2 Ba O1 57.57(12) 18 10_544 ?
O4 Ba O1 108.03(8) . 25 ?
O5 Ba O1 86.7(8) 28_545 25 ?
O5 Ba O1 124.9(5) 10_544 25 ?
O2 Ba O1 57.57(12) 6 25 ?
O2 Ba O1 145.12(7) 18 25 ?
O1 Ba O1 143.94(16) 10_544 25 ?
O4 Ba O1 108.03(8) . 28_545 ?
O5 Ba O1 86.7(8) 28_545 28_545 ?
O5 Ba O1 124.9(5) 10_544 28_545 ?
O2 Ba O1 145.12(7) 6 28_545 ?
O2 Ba O1 57.57(12) 18 28_545 ?
O1 Ba O1 69.07(15) 10_544 28_545 ?
O1 Ba O1 99.53(17) 25 28_545 ?
O4 Ba O1 108.03(8) . 11_554 ?
O5 Ba O1 124.9(5) 28_545 11_554 ?
O5 Ba O1 86.7(8) 10_544 11_554 ?
O2 Ba O1 57.57(12) 6 11_554 ?
O2 Ba O1 145.12(7) 18 11_554 ?
O1 Ba O1 99.53(17) 10_544 11_554 ?
O1 Ba O1 69.07(15) 25 11_554 ?
O1 Ba O1 143.94(16) 28_545 11_554 ?
O4 Ba Cl2 47.8(8) . 28_545 ?
O5 Ba Cl2 14.1(9) 28_545 28_545 ?
O5 Ba Cl2 81.6(19) 10_544 28_545 ?
O2 Ba Cl2 72.1(3) 6 28_545 ?
O2 Ba Cl2 72.1(3) 18 28_545 ?
O1 Ba Cl2 128.90(18) 10_544 28_545 ?
O1 Ba Cl2 77.7(5) 25 28_545 ?
O1 Ba Cl2 77.7(5) 28_545 28_545 ?
O1 Ba Cl2 128.90(18) 11_554 28_545 ?
O4 Ba Cl2 47.8(8) . 10_544 ?
O5 Ba Cl2 81.6(19) 28_545 10_544 ?
O5 Ba Cl2 14.1(9) 10_544 10_544 ?
O2 Ba Cl2 72.1(3) 6 10_544 ?
O2 Ba Cl2 72.1(3) 18 10_544 ?
O1 Ba Cl2 77.7(5) 10_544 10_544 ?
O1 Ba Cl2 128.90(18) 25 10_544 ?
O1 Ba Cl2 128.90(18) 28_545 10_544 ?
O1 Ba Cl2 77.7(5) 11_554 10_544 ?

Cl2 Ba Cl2 95.6(16) 28_545 10_544 ?
O4 Ba Cl1 180.0 . . ?
O5 Ba Cl1 146.2(13) 28_545 . ?
O5 Ba Cl1 146.2(13) 10_544 . ?
O2 Ba Cl1 117.32(11) 6 . ?
O2 Ba Cl1 117.32(11) 18 . ?
O1 Ba Cl1 71.97(8) 10_544 . ?
O1 Ba Cl1 71.97(8) 25 . ?
O1 Ba Cl1 71.97(8) 28_545 . ?
O1 Ba Cl1 71.97(8) 11_554 . ?
Cl2 Ba Cl1 132.2(8) 28_545 . ?
Cl2 Ba Cl1 132.2(8) 10_544 . ?
O4 Ba O3 112.09(13) . 25_554 ?
O5 Ba O3 145.9(13) 28_545 25_554 ?
O5 Ba O3 78.3(13) 10_544 25_554 ?
O2 Ba O3 99.94(7) 6 25_554 ?
O2 Ba O3 99.94(7) 18 25_554 ?
O1 Ba O3 50.08(9) 10_544 25_554 ?
O1 Ba O3 114.13(10) 25 25_554 ?
O1 Ba O3 114.13(10) 28_545 25_554 ?
O1 Ba O3 50.08(9) 11_554 25_554 ?
Cl2 Ba O3 159.9(8) 28_545 25_554 ?
Cl2 Ba O3 64.3(8) 10_544 25_554 ?
Cl1 Ba O3 67.91(13) . 25_554 ?
O4 Ba O3 112.09(13) . 25 ?
O5 Ba O3 78.3(13) 28_545 25 ?
O5 Ba O3 145.9(13) 10_544 25 ?
O2 Ba O3 99.94(7) 6 25 ?
O2 Ba O3 99.94(7) 18 25 ?
O1 Ba O3 114.13(10) 10_544 25 ?
O1 Ba O3 50.08(9) 25 25 ?
O1 Ba O3 50.08(9) 28_545 25 ?
O1 Ba O3 114.13(10) 11_554 25 ?
Cl2 Ba O3 64.3(8) 28_545 25 ?
Cl2 Ba O3 159.9(8) 10_544 25 ?
Cl1 Ba O3 67.91(13) . 25 ?
O3 Ba O3 135.8(3) 25_554 25 ?
O4 Ba Si2 29.04(14) . 21 ?
O5 Ba Si2 43.4(9) 28_545 21 ?
O5 Ba Si2 43.4(9) 10_544 21 ?
O2 Ba Si2 91.72(18) 6 21 ?
O2 Ba Si2 33.65(17) 18 21 ?
O1 Ba Si2 84.27(14) 10_544 21 ?
O1 Ba Si2 129.88(12) 25 21 ?
O1 Ba Si2 84.27(14) 28_545 21 ?
O1 Ba Si2 129.88(12) 11_554 21 ?
Cl2 Ba Si2 54.1(6) 28_545 21 ?
Cl2 Ba Si2 54.1(6) 10_544 21 ?
Cl1 Ba Si2 150.96(14) . 21 ?
O3 Ba Si2 109.20(11) 25_554 21 ?
O3 Ba Si2 109.20(11) 25 21 ?
O4 Ba Si2 29.04(14) . . ?
O5 Ba Si2 43.4(9) 28_545 . ?
O5 Ba Si2 43.4(9) 10_544 . ?

O2 Ba Si2 33.65(17) 6 . ?
O2 Ba Si2 91.72(18) 18 . ?
O1 Ba Si2 129.88(12) 10_544 . ?
O1 Ba Si2 84.26(14) 25 . ?
O1 Ba Si2 129.88(12) 28_545 . ?
O1 Ba Si2 84.26(14) 11_554 . ?
Cl2 Ba Si2 54.1(6) 28_545 . ?
Cl2 Ba Si2 54.1(6) 10_544 . ?
Cl1 Ba Si2 150.96(14) . . ?
O3 Ba Si2 109.20(11) 25_554 . ?
O3 Ba Si2 109.20(11) 25 . ?
Si2 Ba Si2 58.1(3) 21 . ?
O4 Ba Si1 113.88(3) . 10_544 ?
O5 Ba Si1 141.7(9) 28_545 10_544 ?
O5 Ba Si1 83.6(11) 10_544 10_544 ?
O2 Ba Si1 124.59(3) 6 10_544 ?
O2 Ba Si1 78.68(7) 18 10_544 ?
O1 Ba Si1 24.35(9) 10_544 10_544 ?
O1 Ba Si1 131.34(8) 25 10_544 ?
O1 Ba Si1 90.23(7) 28_545 10_544 ?
O1 Ba Si1 75.25(9) 11_554 10_544 ?
Cl2 Ba Si1 150.4(4) 28_545 10_544 ?
Cl2 Ba Si1 71.0(7) 10_544 10_544 ?
Cl1 Ba Si1 66.12(3) . 10_544 ?
O3 Ba Si1 25.84(3) 25_554 10_544 ?
O3 Ba Si1 126.55(11) 25 10_544 ?
Si2 Ba Si1 98.35(9) 21 10_544 ?
Si2 Ba Si1 124.23(4) . 10_544 ?
O4 Ba Si1 113.88(3) . 25 ?
O5 Ba Si1 83.6(11) 28_545 25 ?
O5 Ba Si1 141.7(9) 10_544 25 ?
O2 Ba Si1 78.68(7) 6 25 ?
O2 Ba Si1 124.59(3) 18 25 ?
O1 Ba Si1 131.34(8) 10_544 25 ?
O1 Ba Si1 24.35(9) 25 25 ?
O1 Ba Si1 75.25(9) 28_545 25 ?
O1 Ba Si1 90.23(7) 11_554 25 ?
Cl2 Ba Si1 71.0(7) 28_545 25 ?
Cl2 Ba Si1 150.4(4) 10_544 25 ?
Cl1 Ba Si1 66.12(3) . 25 ?
O3 Ba Si1 126.55(11) 25_554 25 ?
O3 Ba Si1 25.84(3) 25 25 ?
Si2 Ba Si1 124.23(4) 21 25 ?
Si2 Ba Si1 98.35(9) . 25 ?
Si1 Ba Si1 132.25(7) 10_544 25 ?
O4 Ba Si1 113.88(3) . 25_554 ?
O5 Ba Si1 141.7(9) 28_545 25_554 ?
O5 Ba Si1 83.6(11) 10_544 25_554 ?
O2 Ba Si1 78.68(7) 6 25_554 ?
O2 Ba Si1 124.59(3) 18 25_554 ?
O1 Ba Si1 75.25(9) 10_544 25_554 ?
O1 Ba Si1 90.23(7) 25 25_554 ?
O1 Ba Si1 131.34(8) 28_545 25_554 ?
O1 Ba Si1 24.35(9) 11_554 25_554 ?

Cl2 Ba Si1 150.4(4) 28_545 25_554 ?
Cl2 Ba Si1 71.0(7) 10_544 25_554 ?
Cl1 Ba Si1 66.12(3) . 25_554 ?
O3 Ba Si1 25.84(3) 25_554 25_554 ?
O3 Ba Si1 126.55(11) 25 25_554 ?
Si2 Ba Si1 124.23(4) 21 25_554 ?
Si2 Ba Si1 98.35(9) . 25_554 ?
Si1 Ba Si1 50.93(6) 10_544 25_554 ?
Si1 Ba Si1 107.617(13) 25 25_554 ?
O4 Ba Si1 113.88(3) . 10_545 ?
O5 Ba Si1 83.6(11) 28_545 10_545 ?
O5 Ba Si1 141.7(9) 10_544 10_545 ?
O2 Ba Si1 124.59(3) 6 10_545 ?
O2 Ba Si1 78.68(7) 18 10_545 ?
O1 Ba Si1 90.23(7) 10_544 10_545 ?
O1 Ba Si1 75.25(9) 25 10_545 ?
O1 Ba Si1 24.35(9) 28_545 10_545 ?
O1 Ba Si1 131.34(8) 11_554 10_545 ?
Cl2 Ba Si1 71.0(7) 28_545 10_545 ?
Cl2 Ba Si1 150.4(4) 10_544 10_545 ?
Cl1 Ba Si1 66.12(3) . 10_545 ?
O3 Ba Si1 126.55(11) 25_554 10_545 ?
O3 Ba Si1 25.84(3) 25 10_545 ?
Si2 Ba Si1 98.35(9) 21 10_545 ?
Si2 Ba Si1 124.23(4) . 10_545 ?
Si1 Ba Si1 107.617(13) 10_544 10_545 ?
Si1 Ba Si1 50.93(6) 25 10_545 ?
Si1 Ba Si1 132.25(7) 25_554 10_545 ?
O1 Fe O1 180.00(13) . 25 ?
O1 Fe O2 91.50(18) . . ?
O1 Fe O2 88.50(18) 25 . ?
O1 Fe O2 88.50(18) . 30 ?
O1 Fe O2 91.50(18) 25 30 ?
O2 Fe O2 97.3(2) . 30 ?
O1 Fe O2 91.50(18) . 6 ?
O1 Fe O2 88.50(18) 25 6 ?
O2 Fe O2 82.7(2) . 6 ?
O2 Fe O2 180.0 30 6 ?
O1 Fe O2 88.50(18) . 25 ?
O1 Fe O2 91.50(18) 25 25 ?
O2 Fe O2 180.0 . 25 ?
O2 Fe O2 82.7(2) 30 25 ?
O2 Fe O2 97.3(2) 6 25 ?
O1 Fe Ba 134.85(8) . . ?
O1 Fe Ba 45.15(8) 25 . ?
O2 Fe Ba 91.48(14) . . ?
O2 Fe Ba 135.61(15) 30 . ?
O2 Fe Ba 44.39(15) 6 . ?
O2 Fe Ba 88.52(14) 25 . ?
O1 Fe Ba 45.15(8) . 25 ?
O1 Fe Ba 134.85(8) 25 25 ?
O2 Fe Ba 88.52(14) . 25 ?
O2 Fe Ba 44.39(15) 30 25 ?
O2 Fe Ba 135.61(15) 6 25 ?

O2 Fe Ba 91.48(14) 25 25 ?
Ba Fe Ba 180.0 . 25 ?
O1 Fe Ba 45.15(8) . 26 ?
O1 Fe Ba 134.85(8) 25 26 ?
O2 Fe Ba 135.61(15) . 26 ?
O2 Fe Ba 91.48(14) 30 26 ?
O2 Fe Ba 88.52(14) 6 26 ?
O2 Fe Ba 44.39(15) 25 26 ?
Ba Fe Ba 111.852(18) . 26 ?
Ba Fe Ba 68.148(18) 25 26 ?
O1 Fe Ba 134.85(8) . 2 ?
O1 Fe Ba 45.15(8) 25 2 ?
O2 Fe Ba 44.39(15) . 2 ?
O2 Fe Ba 88.52(14) 30 2 ?
O2 Fe Ba 91.48(14) 6 2 ?
O2 Fe Ba 135.61(15) 25 2 ?
Ba Fe Ba 68.148(18) . 2 ?
Ba Fe Ba 111.852(18) 25 2 ?
Ba Fe Ba 180.0 26 2 ?
O1 Si1 O1 115.3(4) . 19 ?
O1 Si1 O3 107.80(15) . . ?
O1 Si1 O3 107.80(15) 19 . ?
O1 Si1 O3 107.80(15) . 2_655 ?
O1 Si1 O3 107.80(15) 19 2_655 ?
O3 Si1 O3 110.3(6) . 2_655 ?
O1 Si1 Ba 47.76(10) . 25 ?
O1 Si1 Ba 133.73(12) 19 25 ?
O3 Si1 Ba 60.35(10) . 25 ?
O3 Si1 Ba 118.31(12) 2_655 25 ?
O1 Si1 Ba 47.76(10) . 26 ?
O1 Si1 Ba 133.73(12) 19 26 ?
O3 Si1 Ba 118.31(13) . 26 ?
O3 Si1 Ba 60.35(10) 2_655 26 ?
Ba Si1 Ba 72.344(14) 25 26 ?
O1 Si1 Ba 133.73(12) . 26_554 ?
O1 Si1 Ba 47.76(10) 19 26_554 ?
O3 Si1 Ba 118.31(13) . 26_554 ?
O3 Si1 Ba 60.35(10) 2_655 26_554 ?
Ba Si1 Ba 177.96(8) 25 26_554 ?
Ba Si1 Ba 107.618(13) 26 26_554 ?
O1 Si1 Ba 133.73(12) . 25_554 ?
O1 Si1 Ba 47.76(10) 19 25_554 ?
O3 Si1 Ba 60.35(10) . 25_554 ?
O3 Si1 Ba 118.31(13) 2_655 25_554 ?
Ba Si1 Ba 107.618(13) 25 25_554 ?
Ba Si1 Ba 177.96(8) 26 25_554 ?
Ba Si1 Ba 72.344(14) 26_554 25_554 ?
Cl2 Si2 Cl2 60(4) . 19 ?
Cl2 Si2 O4 115.9(15) . . ?
Cl2 Si2 O4 115.9(15) 19 . ?
Cl2 Si2 O2 125.2(10) . 6 ?
Cl2 Si2 O2 125.2(10) 19 6 ?
O4 Si2 O2 108.0(13) . 6 ?
Cl2 Si2 O5 82(3) . 19 ?

Cl2 Si2 O5 22.4(13) 19 19 ?
O4 Si2 O5 103.3(15) . 19 ?
O2 Si2 O5 118.8(6) 6 19 ?
Cl2 Si2 O5 22.4(13) . . ?
Cl2 Si2 O5 82(3) 19 . ?
O4 Si2 O5 103.3(15) . . ?
O2 Si2 O5 118.8(6) 6 . ?
O5 Si2 O5 103(2) 19 . ?
Cl2 Si2 O5 137.9(8) . 10_544 ?
Cl2 Si2 O5 94.9(16) 19 10_544 ?
O4 Si2 O5 42.1(10) . 10_544 ?
O2 Si2 O5 96.7(10) 6 10_544 ?
O5 Si2 O5 74.0(15) 19 10_544 ?
O5 Si2 O5 139(2) . 10_544 ?
Cl2 Si2 O5 94.9(16) . 28_545 ?
Cl2 Si2 O5 137.9(8) 19 28_545 ?
O4 Si2 O5 42.1(10) . 28_545 ?
O2 Si2 O5 96.7(10) 6 28_545 ?
O5 Si2 O5 139(2) 19 28_545 ?
O5 Si2 O5 74.0(15) . 28_545 ?
O5 Si2 O5 82.6(17) 10_544 28_545 ?
Cl2 Si2 Si2 34.5(15) . 5_655 ?
Cl2 Si2 Si2 34.5(15) 19 5_655 ?
O4 Si2 Si2 102.2(12) . 5_655 ?
O2 Si2 Si2 149.8(3) 6 5_655 ?
O5 Si2 Si2 51.9(9) 19 5_655 ?
O5 Si2 Si2 51.9(9) . 5_655 ?
O5 Si2 Si2 105.9(8) 10_544 5_655 ?
O5 Si2 Si2 105.9(8) 28_545 5_655 ?
Cl2 Si2 Ba 148.4(19) . . ?
Cl2 Si2 Ba 148.4(19) 19 . ?
O4 Si2 Ba 48.8(12) . . ?
O2 Si2 Ba 59.3(3) 6 . ?
O5 Si2 Ba 126.0(14) 19 . ?
O5 Si2 Ba 126.0(14) . . ?
O5 Si2 Ba 54.6(6) 10_544 . ?
O5 Si2 Ba 54.6(6) 28_545 . ?
Si2 Si2 Ba 150.96(14) 5_655 . ?
Cl2 Si2 Ba 39.6(12) . 26 ?
Cl2 Si2 Ba 88.1(19) 19 26 ?
O4 Si2 Ba 130.9(3) . 26 ?
O2 Si2 Ba 86.8(2) 6 26 ?
O5 Si2 Ba 109.8(15) 19 26 ?
O5 Si2 Ba 35.1(9) . 26 ?
O5 Si2 Ba 172.9(10) 10_544 26 ?
O5 Si2 Ba 90.9(8) 28_545 26 ?
Si2 Si2 Ba 73.19(12) 5_655 26 ?
Ba Si2 Ba 123.19(15) . 26 ?
Cl2 Si2 Ba 88.1(19) . 26_554 ?
Cl2 Si2 Ba 39.6(12) 19 26_554 ?
O4 Si2 Ba 130.9(3) . 26_554 ?
O2 Si2 Ba 86.8(2) 6 26_554 ?
O5 Si2 Ba 35.1(9) 19 26_554 ?
O5 Si2 Ba 109.8(15) . 26_554 ?

O5 Si2 Ba 90.9(8) 10_544 26_554 ?
O5 Si2 Ba 172.9(10) 28_545 26_554 ?
Si2 Si2 Ba 73.19(12) 5_655 26_554 ?
Ba Si2 Ba 123.19(15) . 26_554 ?
Ba Si2 Ba 95.50(17) 26 26_554 ?
Ba Cl1 Ba 180.0 18 2 ?
Ba Cl1 Ba 90.0 18 17 ?
Ba Cl1 Ba 90.0 2 17 ?
Ba Cl1 Ba 90.0 18 . ?
Ba Cl1 Ba 90.0 2 . ?
Ba Cl1 Ba 180.0 17 . ?
Si1 O1 Fe 126.4(3) . . ?
Si1 O1 Ba 107.89(15) . 26 ?
Fe O1 Ba 106.24(13) . 26 ?
Si1 O1 Ba 107.89(15) . 25 ?
Fe O1 Ba 106.24(13) . 25 ?
Ba O1 Ba 98.69(14) 26 25 ?
Si1 O1 Ba 32.72(9) . 25_554 ?
Fe O1 Ba 104.42(14) . 25_554 ?
Ba O1 Ba 140.58(12) 26 25_554 ?
Ba O1 Ba 95.89(6) 25 25_554 ?
Si1 O1 Ba 32.72(9) . 26_554 ?
Fe O1 Ba 104.42(14) . 26_554 ?
Ba O1 Ba 95.89(6) 26 26_554 ?
Ba O1 Ba 140.58(12) 25 26_554 ?
Ba O1 Ba 52.40(5) 25_554 26_554 ?
Si2 O2 Fe 128.22(17) 6 . ?
Si2 O2 Al 128.22(17) 6 11_554 ?
Fe O2 Al 96.5(2) . 11_554 ?
Si2 O2 Fe 128.22(17) 6 11_554 ?
Fe O2 Fe 96.5(2) . 11_554 ?
Al O2 Fe 0.0 11_554 11_554 ?
Si2 O2 Ba 87.1(3) 6 2 ?
Fe O2 Ba 106.06(17) . 2 ?
Al O2 Ba 106.06(17) 11_554 2 ?
Fe O2 Ba 106.06(17) 11_554 2 ?
Si2 O2 Ba 68.3(2) 6 25 ?
Fe O2 Ba 64.01(10) . 25 ?
Al O2 Ba 126.2(2) 11_554 25 ?
Fe O2 Ba 126.2(2) 11_554 25 ?
Ba O2 Ba 127.14(10) 2 25 ?
Si2 O2 Ba 68.3(2) 6 25_554 ?
Fe O2 Ba 126.2(2) . 25_554 ?
Al O2 Ba 64.01(10) 11_554 25_554 ?
Fe O2 Ba 64.01(10) 11_554 25_554 ?
Ba O2 Ba 127.14(10) 2 25_554 ?
Ba O2 Ba 87.07(10) 25 25_554 ?
Si2 O2 Ba 157.1(3) 6 . ?
Fe O2 Ba 61.67(14) . . ?
Al O2 Ba 61.67(14) 11_554 . ?
Fe O2 Ba 61.67(14) 11_554 . ?
Ba O2 Ba 70.05(11) 2 . ?
Ba O2 Ba 125.67(8) 25 . ?
Ba O2 Ba 125.67(8) 25_554 . ?

Si1 O3 Si1 159.7(6) 18_565 . ?
Si1 O3 Ba 93.81(9) 18_565 25_554 ?
Si1 O3 Ba 93.81(9) . 25_554 ?
Si1 O3 Ba 93.81(9) 18_565 25 ?
Si1 O3 Ba 93.81(9) . 25 ?
Ba O3 Ba 135.8(3) 25_554 25 ?
Si1 O3 Ba 44.02(10) 18_565 10 ?
Si1 O3 Ba 125.3(2) . 10 ?
Ba O3 Ba 137.797(15) 25_554 10 ?
Ba O3 Ba 63.92(3) 25 10 ?
Si1 O3 Ba 125.3(2) 18_565 26_554 ?
Si1 O3 Ba 44.02(10) . 26_554 ?
Ba O3 Ba 63.92(3) 25_554 26_554 ?
Ba O3 Ba 137.797(15) 25 26_554 ?
Ba O3 Ba 132.81(17) 10 26_554 ?
Si1 O3 Ba 44.02(10) 18_565 10_554 ?
Si1 O3 Ba 125.3(2) . 10_554 ?
Ba O3 Ba 63.92(3) 25_554 10_554 ?
Ba O3 Ba 137.797(15) 25 10_554 ?
Ba O3 Ba 79.14(6) 10 10_554 ?
Ba O3 Ba 82.42(7) 26_554 10_554 ?
Si1 O3 Ba 125.3(2) 18_565 26 ?
Si1 O3 Ba 44.02(10) . 26 ?
Ba O3 Ba 137.797(15) 25_554 26 ?
Ba O3 Ba 63.92(3) 25 26 ?
Ba O3 Ba 82.42(7) 10 26 ?
Ba O3 Ba 79.14(6) 26_554 26 ?
Ba O3 Ba 132.81(17) 10_554 26 ?
O5 O4 O5 159(4) 10_544 28_545 ?
O5 O4 Si2 92.2(3) 10_544 21 ?
O5 O4 Si2 92.2(3) 28_545 21 ?
O5 O4 Si2 92.2(3) 10_544 . ?
O5 O4 Si2 92.2(3) 28_545 . ?
Si2 O4 Si2 156(2) 21 . ?
O5 O4 Ba 79.5(18) 10_544 . ?
O5 O4 Ba 79.5(18) 28_545 . ?
Si2 O4 Ba 102.2(12) 21 . ?
Si2 O4 Ba 102.2(12) . . ?
Cl2 O5 O4 177(5) . 26 ?
Cl2 O5 Si2 42.8(11) . . ?
O4 O5 Si2 138.5(17) 26 . ?
Cl2 O5 Si2 42.8(11) . 5_655 ?
O4 O5 Si2 138.5(17) 26 5_655 ?
Si2 O5 Si2 76.1(19) . 5_655 ?
Cl2 O5 Si2 134.9(8) . 26 ?
O4 O5 Si2 45.7(11) 26 26 ?
Si2 O5 Si2 156.8(15) . 26 ?
Si2 O5 Si2 93.2(5) 5_655 26 ?
Cl2 O5 Si2 134.9(8) . 30 ?
O4 O5 Si2 45.7(11) 26 30 ?
Si2 O5 Si2 93.2(5) . 30 ?
Si2 O5 Si2 156.8(15) 5_655 30 ?
Si2 O5 Si2 89(2) 26 30 ?
Cl2 O5 Ba 110(4) . 26 ?

O4 O5 Ba 66.7(16) 26 26 ?
Si2 O5 Ba 121.2(16) . 26 ?
Si2 O5 Ba 121.2(16) 5_655 26 ?
Si2 O5 Ba 82.0(10) 26 26 ?
Si2 O5 Ba 82.0(10) 30 26 ?
Cl2 O5 Ba 77.5(13) . . ?
O4 O5 Ba 104.0(13) 26 . ?
Si2 O5 Ba 34.8(7) . . ?
Si2 O5 Ba 104.4(11) 5_655 . ?
Si2 O5 Ba 135.3(17) 26 . ?
Si2 O5 Ba 59.8(3) 30 . ?
Ba O5 Ba 119.7(3) 26 . ?
Cl2 O5 Ba 77.5(13) . 17_655 ?
O4 O5 Ba 104.0(13) 26 17_655 ?
Si2 O5 Ba 104.4(11) . 17_655 ?
Si2 O5 Ba 34.8(7) 5_655 17_655 ?
Si2 O5 Ba 59.8(3) 26 17_655 ?
Si2 O5 Ba 135.3(17) 30 17_655 ?
Ba O5 Ba 119.7(3) 26 17_655 ?
Ba O5 Ba 120.3(5) . 17_655 ?
Cl2 O5 Ba 13(3) . 26_554 ?
O4 O5 Ba 164(2) 26 26_554 ?
Si2 O5 Ba 49.4(14) . 26_554 ?
Si2 O5 Ba 49.4(14) 5_655 26_554 ?
Si2 O5 Ba 135.4(11) 26 26_554 ?
Si2 O5 Ba 135.4(11) 30 26_554 ?
Ba O5 Ba 96.9(13) 26 26_554 ?
Ba O5 Ba 83.7(7) . 26_554 ?
Ba O5 Ba 83.7(7) 17_655 26_554 ?
O5 Cl2 Cl2 166(3) . 19 ?
O5 Cl2 Si2 115(2) . . ?
Cl2 Cl2 Si2 60.2(19) 19 . ?
O5 Cl2 Si2 115(2) . 5_655 ?
Cl2 Cl2 Si2 60.2(19) 19 5_655 ?
Si2 Cl2 Si2 111(3) . 5_655 ?
O5 Cl2 Ba 56(3) . 26 ?
Cl2 Cl2 Ba 137.8(8) 19 26 ?
Si2 Cl2 Ba 123.3(11) . 26 ?
Si2 Cl2 Ba 123.3(11) 5_655 26 ?
O5 Cl2 Ba 165(4) . 26_554 ?
Cl2 Cl2 Ba 29.3(4) 19 26_554 ?
Si2 Cl2 Ba 72(2) . 26_554 ?
Si2 Cl2 Ba 72(2) 5_655 26_554 ?
Ba Cl2 Ba 108.6(7) 26 26_554 ?
O5 Cl2 Ba 92.7(15) . . ?
Cl2 Cl2 Ba 81.1(7) 19 . ?
Si2 Cl2 Ba 22.3(13) . . ?
Si2 Cl2 Ba 122.5(15) 5_655 . ?
Ba Cl2 Ba 114.0(6) 26 . ?
Ba Cl2 Ba 94.4(8) 26_554 . ?
O5 Cl2 Ba 92.7(15) . 17_655 ?
Cl2 Cl2 Ba 81.1(7) 19 17_655 ?
Si2 Cl2 Ba 122.5(15) . 17_655 ?
Si2 Cl2 Ba 22.3(13) 5_655 17_655 ?

Ba Cl2 Ba 114.0(6) 26 17_655 ?
Ba Cl2 Ba 94.4(8) 26_554 17_655 ?
Ba Cl2 Ba 125.1(5) . 17_655 ?
_diffrn_measured_fraction_theta_max_diffrn_reflns_theta_full_diffrn_measured_fraction_theta_full_refine_diff_density_max
0.883_refine_diff_density_min-0.799_refine_diff_density_rms
0.129

0.980
25.03
0.980

Observed and calculated structure factors for cerchiaraite-(Fe)
h

k

2 2
1 3
3 3
0 4
2 4
4 4
1 5
3 5
5 5
0 6
2 6
4 6
6 6
1 7
3 7
7 7
0 8
2 8
4 8
6 8
8 8
1 9
3 9
5 9
7 9
9 9
0 10
2 10
6 10
10 10
1 11
3 11
5 11
7 11
9 11
11 11
0 12
2 12
4 12
6 12
8 12
10 12
12 12
1 13
3 13
5 13
7 13
9 13
11 13
0 14
2 14
4 14
6 14
8 14
1 15
3 15
5 15
7 15
0 16
2 16
4 16
6 16
1 17
0 1
1 2
0 3
2 3
1 4
3 4

l 10Fo 10Fc 10s

h0 1167 1223
0 889 886
0 1283 1275
0 2699 2760
0 2173 2194
0 3778 3743
0 1526 1555
0 1689 1695
0 2558 2632
0 1618 1547
0 1256 1230
0 719 659
0 1486 1485
0 430 438
0 2834 2843
0 1731 1735
0 3228 3177
0 1435 1428
0 1314 1302
0 1357 1352
0 1392 1390
0 1599 1626
0 374 363
0 1784 17660 128
20 2216 2149
0 1509 1537
0 461 468
0 527 511
0 1765 1756
0 511 512
0 788 765
0 163 145
0 1339 1345
0 478 479
0 1015 1004
0 1173 1199
0 2348 2349
0 486 440
0 1080 1053
048
53
0 820 785
0 405 418
0 479 495
0 281 260
0 1435 1426
0 313 286
0 230 233
063
60
0 799 781
0 423 491
0 818 808
0 1160 1181
0 178 136
0 140 133
0 164 167
0 828 835
0 632 645
0 850 829
0 1328 1318
0 441 420
0 931 925
0 116
66
1 1377 1386
1 1190 1207
1 1165 1172
1 2244 2249
1 2800 2769
1 185 129

0 5
2 5
4 5
1 6
3 6
5 6
0 7
2 7
4 7
6 7
1 8
3 8
5 8
7 8
0 9
2 9
4 9
6 9
8 9
1 10
3 10
5 10
7 10
9 10
0 11
2 11
4 11
6 11
8 11
10 11
1 12
3 12
5 12
7 12
9 12
11 12
0 13
2 13
4 13
6 13
8 13
10 13
1 14
3 14
5 14
7 14
9 14
0 15
2 15
4 15
6 15
1 16
3 16
5 16
0 0
1 1
0 2
2 2
3 3
0 4
2 4
4 4
1 5
3 5
5 5
0 6
2 6
4 6
6 6

6
4
7
14
8
25
6
6
16
9
6
5
11
7
13
14
22
7
7
8
13
8
8
10
22
21
13
9
11
19
10
9
19
10
12
16
15
15
11
10
47
12
27
13
16
12
16
21
63
19
13
12
13
24
32
31
13
13
28
14
17
17
55
5
3
4
5
7
4

k

l 10Fo 10Fc 10s

h1 3745 3743
1 393 386
1 2289 2316
1 104
53
1 1074 1089
1 573 546
1 166 179
1 2517 2486
186
59
1 1396 1391
1 503 486
1 548 530
1 1526 1537
1 1252 1254
1 1609 1620
1 156 125
1 2321 2297
1 668 679
1 409 396
1 722 704
1 187 124
1 2043 2068
1 221 215
1 842 815
1 324 310
1 1477 1486
1 438 447
1 724 718
1 704 700
187
52
1 125 103
1 930 938
1 150
94
1 1119 1122
1 459 487
1 746 689
1 1414 1419
1 355 349
1 759 757
1 155
82
1 358 374
1 784 774
1 1135 1128
176
43
1 883 913
1 154 160
1 1318 1272
1 698 710
1 435 444
1 477 477
1 276 249
1 280 348
1 675 740
1 254 239
2 3958 3874
2 1221 1235
2 1691 1702
2 3726 3722
2 3300 3208
2 1340 1313
2 499 471
2 1177 1165
2 1191 1226
2 1019 1043
2 2090 2103
2 1773 1770
2 2662 2678
2 2247 2258
2 1207 1178

1 7
3 7
5 7
7 7
0 8
2 8
4 8
6 8
8 8
1 9
3 9
5 9
7 9
9 9
0 10
2 10
4 10
6 10
8 10
10 10
1 11
3 11
5 11
7 11
9 11
11 11
0 12
2 12
4 12
6 12
8 12
10 12
1 13
3 13
5 13
7 13
9 13
0 14
2 14
4 14
6 14
8 14
1 15
3 15
5 15
0 16
2 16
0 1
1 2
0 3
2 3
1 4
3 4
0 5
2 5
4 5
1 6
3 6
5 6
0 7
2 7
4 7
6 7
1 8
3 8
5 8
7 8
0 9
2 9

17
4
6
11
4
4
12
8
13
5
5
4
5
5
9
11
8
7
6
5
10
8
10
9
11
7
7
8
8
30
19
7
16
7
10
16
13
9
10
17
9
13
8
44
8
22
12
12
10
10
14
13
10
18
32
4
5
16
14
5
5
7
3
4
11
7
8
7
8

k

l 10Fo 10Fc 10s

h

2 601 595
2 1477 1491
2 191 111
2 1861 1845
2 544 523
2 222 239
2 428 4282 110
112 209 197
2 2029 2056
2 315 335
2 1702 1718
2 400 429
2 1899 1873
2 3550 3482
2 1192 1217
2 1117 1094
2 265 257
2 1198 1116
2 290 303
2 395 398
2 1021 1020
2 119
24
2 997 979
2 139 143
2 882 853
2 385 423
2 762 766
2 329 330
2 178 122
2 1013 1033
2 321 327
2 233 200
2 119
91
2 1311 1295
2 653 692
2 580 598
2 1359 1347
2 397 420
2 1834 1831
269
25
2 836 837
2 236 253
2 188 223
2 660 685
2 227 245
2 570 595
3 1378 1368
3 1123 1129
3 777 808
3 1496 1498
3 1637 1649
3 306 292
3 3108 3056
3 235 210
3 1555 1583
3 182 179
3 913 919
3 560 561
3 367 343
3 2180 2210
3 414 423
3 1042 1012
3 351 361
3 298 285
3 1319 1356
3 1045 1029
3 1269 1284
3 172 152

4 9
6 9
8 9
1 10
3 10
5 10
7 10
9 10
0 11
2 11
4 11
6 11
8 11
10 11
1 12
3 12
5 12
7 12
9 12
0 13
2 13
4 13
6 13
8 13
1 14
3 14
5 14
0 15
2 15
0 0
1 1
0 2
2 2
1 3
3 3
0 4
2 4
4 4
1 5
3 5
5 5
0 6
2 6
4 6
6 6
1 7
3 7
5 7
7 7
0 8
2 8
4 8
6 8
8 8
1 9
3 9
5 9
7 9
9 9
0 10
2 10
4 10
6 10
8 10
10 10
1 11
3 11
5 11
7 11

4
6
10
12
9
6
6
18
20
7
7
7
9
18
22
6
7
10
17
22
7
6
21
8
27
18
12
8
9
17
9
14
12
19
9
9
11
13
9
11
69
11
15
18
10
23
11
6
3
5
4
5
5
15
5
5
7
5
6
8
8
5
7
6
8
8
8
9
10

k

l 10Fo 10Fc 10s

h3 1913 1932
3 500 506
3 367 355
3 310 313
3 294 254
3 1623 1631
3 418 413
3 757 731
3 372 368
3 1134 1144
3 386 394
3 526 551
3 458 490
3 109
71
3 112 105
3 847 859
3 122
87
3 990 953
3 330 340
3 1337 1351
3 379 372
3 440 463
3 166 168
3 341 347
3 973 999
3 118
11
3 817 831
3 551 571
3 392 410
4 5525 5410
4 903 910
4 750 754
4 790 784
4 517 518
4 1182 1167
4 1737 1751
4 1078 1108
4 2748 2696
4 957 967
4 748 745
4 1619 1642
4 339 349
4 700 706
4 219 212
4 771 757
4 179 165
4 1672 1728
4 114
41
4 1124 1079
4 1817 1856
4 1107 1099
4 870 877
4 1080 1049
4 795 806
4 1161 1200
4 128 107
4 1144 1133
4 128 111
4 1558 1499
4 1004 1019
4 383 384
4 195 164
4 364 3974 157
18
4 1374 1307
4 314 334
4 667 690
485
39
4 952 937

0 12
2 12
4 12
6 12
1 13
3 13
5 13
0 14
2 14
0 1
1 2
0 3
2 3
1 4
3 4
0 5
2 5
4 5
1 6
3 6
5 6
0 7
2 7
4 7
6 7
1 8
3 8
5 8
7 8
0 9
2 9
4 9
6 9
8 9
1 10
3 10
5 10
7 10
0 11
2 11
4 11
1 12
0 0
1 1
0 2
2 2
1 3
3 3
0 4
2 4
4 4
1 5
3 5
5 5
0 6
2 6
4 6
1 7
3 7
5 7
0 8
2 8
4 8
1 9
0 1
1 2
0 3

8
9
12
7
9
9
10
12
11
7
9
9
11
43
20
8
23
10
16
17
10
10
21
14
10
29
13
14
13
93
6
6
7
5
7
8
4
14
4
5
11
9
4
9
13
10
6
17
17
11
6
7
11
21
6
18
8
28
18
11
9
13
12
24
19
10
8
37
10

k

l 10Fo 10Fc 10s
4 687 731
4 1563 1598
4 433 449
4 775 779
4 352 375
4 195 184
4 1031 996
4 367 416
4 292 333
5 634 613
5 571 598
5 858 868
5 1185 1185
5 1307 1290
5 124 126
5 1994 1985
5 157 150
5 1089 1066
576
66
5 425 415
5 305 312
50
20
5 1329 1339
581
57
5 932 894
5 233 267
5 206 211
5 912 906
5 730 727
5 1015 1072
578
65 1206 1220
5 481 521
5 288 258
5 368 383
541
19
5 1203 1182
5 158 123
5 258 265
5 854 876
5 248 208
5 151 118
6 1740 1633
6 504 466
6 807 748
6 1649 1633
6 159 130
6 1069 1062
6 348 362
6 215 240
6 569 601
6 525 559
6 406 447
6 1089 1094
6 825 803
6 1243 1261
6 1018 1000
6 291 284
6 793 791
6 126
62
6 264 279
60 102
6 250 244
6 944 928
7 597 538
7 402 417
7 235 196

18
10
10
11
13
19
11
21
16
13
9
8
7
7
14
13
11
7
28
7
8
1
7
35
14
9
11
9
21
11
31
13
14
20
9
40
11
31
19
12
19
24
45
18
15
22
23
14
15
12
18
10
10
24
12
9
11
12
14
36
19
1
19
11
19
15
30