cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276304
title: Materials Data on Rb2PtC4(BrN2)2 by Materials Project

description: Rb2PtC4(N2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of Rb–N bond distances ranging from 3.07–3.46 Å. Both Rb–Br bond lengths are 3.74 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Pt2- atom.
DOI: 10.17188/1276305
title: Materials Data on Cs2LiInCl6 by Materials Project

description: Cs2LiInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent LiCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent LiCl6 octahedra, and faces with four InCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, faces with three equivalent InCl6 octahedra, and faces with four equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cs–Cl bond distances ranging from 3.74–3.80 Å. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent InCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one InCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.62 Å) and three longer (2.67 Å) Li–Cl bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All In–Cl bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent LiCl6 octahedra. All In–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+, one Li1+, and one In3+ atom.
DOI: 10.17188/1276306
title: Materials Data on Cs3Mo2I9 by Materials Project

description: Cs3Mo2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent MoI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent MoI6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cs–I bond distances ranging from 4.01–4.53 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent MoI6 octahedra. There are six shorter (4.09 Å) and six longer (4.22 Å) Cs–I bond lengths. Mo3+ is bonded to six I1- atoms to form MoI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one MoI6 octahedra. There are three shorter (2.80 Å) and three longer (2.82 Å) Mo–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four Cs1+ and one Mo3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1276307
title: Materials Data on Sr(AsPt)2 by Materials Project

description: SrPt2As2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sr–Pt bond distances ranging from 3.20–3.58 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 11-coordinate geometry to four equivalent Sr2+, three equivalent Pt2-, and four equivalent As1+ atoms. There are two shorter (2.99 Å) and one longer (3.01 Å) Pt–Pt bond lengths. There are a spread of Pt–As bond distances ranging from 2.52–2.74 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five As1+ atoms. There are a spread of Pt–As bond distances ranging from 2.54–2.58 Å. There are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing AsPt4 tetrahedra. In the second As1+ site, As1+ is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1276308
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276309
title: Materials Data on ZrCl2 by Materials Project

description: ZrCl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing ZrCl5 square pyramids. There are a spread of Zr–Cl bond distances ranging from 2.53–2.90 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms.
DOI: 10.17188/1276310
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of ten CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276311
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276312
title: Materials Data on ZnCl2 by Materials Project

description: ZnCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Zn–Cl bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms.
DOI: 10.17188/1276313
title: Materials Data on Sr8In4Cu3N5 by Materials Project

description: Sr8Cu3In4N5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three In and three equivalent N atoms. There are two shorter (3.61 Å) and one longer (4.02 Å) Sr–In bond lengths. There are one shorter (2.52 Å) and two longer (2.64 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 3-coordinate geometry to two equivalent In and three N atoms. Both Sr–In bond lengths are 3.67 Å. There are two shorter (2.66 Å) and one longer (2.67 Å) Sr–N bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.89 Å. In the second Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to six Sr and four equivalent In atoms. All In–In bond lengths are 3.11 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. The In–In bond length is 3.20 Å. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Sr and two equivalent Cu atoms to form corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second N site, N is bonded to five Sr and one Cu atom to form NSr5Cu octahedra that share corners with three NSr4Cu2 octahedra and edges with four equivalent NSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–61°.
DOI: 10.17188/1276314
title: Materials Data on CeAlCo by Materials Project

description: CeCoAl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CeCoAl sheets oriented in the (1, 0, 0) direction. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Ce–Co bond lengths. Co is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Al atoms. There are two shorter (2.48 Å) and one longer (2.56 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to three equivalent Co atoms.
DOI: 10.17188/1276315
title: Materials Data on KTiPSe5 by Materials Project

description: KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.
DOI: 10.17188/1276316
title: Materials Data on Te2Au by Materials Project

description: AuTe2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms.
DOI: 10.17188/1276317
title: Materials Data on Sb2TeSe2 by Materials Project

description: Sb2Se2Te is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sb2Se2Te sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 3.17 Å. All Sb–Se bond lengths are 2.84 Å. Te2- is bonded to six equivalent Sb3+ atoms to form edge-sharing TeSb6 octahedra. Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1276318
title: Materials Data on Lu(CoGe)2 by Materials Project

description: Lu(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Lu–Co bond lengths are 3.19 Å. All Lu–Ge bond lengths are 3.05 Å. Co is bonded to four equivalent Lu and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoLu4Ge4 tetrahedra. All Co–Ge bond lengths are 2.32 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.53 Å.
DOI: 10.17188/1276319
title: Materials Data on PrAlSi2 by Materials Project

description: PrAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Pr–Si bond distances ranging from 3.11–3.19 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.56 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Pr and four equivalent Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å.
DOI: 10.17188/1276320
title: Materials Data on InCl by Materials Project

description: InCl is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two InCl sheets oriented in the (0, 1, 0) direction. In1+ is bonded to five equivalent Cl1- atoms to form a mixture of edge and corner-sharing InCl5 square pyramids. There are one shorter (2.87 Å) and four longer (3.20 Å) In–Cl bond lengths. Cl1- is bonded to five equivalent In1+ atoms to form a mixture of distorted edge and corner-sharing ClIn5 square pyramids.
DOI: 10.17188/1276321
title: Materials Data on V6Ga5 by Materials Project

description: V6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six V and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing VV6Ga6 cuboctahedra. There are two shorter (2.56 Å) and four longer (2.83 Å) V–V bond lengths. There are four shorter (2.57 Å) and two longer (2.77 Å) V–Ga bond lengths. In the second V site, V is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. There are a spread of V–Ga bond distances ranging from 2.60–2.72 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to six equivalent V and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine V atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1276322
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of ten CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276323
title: Materials Data on Sm(NiSn)2 by Materials Project

description: Sm(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Sm–Ni bond lengths are 3.42 Å. All Sm–Sn bond lengths are 3.42 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.51 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.83 Å.
DOI: 10.17188/1276324
title: Materials Data on Li2ZnSi by Materials Project

description: Li2ZnSi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LiSi4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.80 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LiSi4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.80 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded to four Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LiSi4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.79 Å) Li–Si bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LiSi4 tetrahedra. There are one shorter (2.76 Å) and three longer (2.79 Å) Li–Si bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.44 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Zn–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Zn2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1276325
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276326
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eight CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276327
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276328
title: Materials Data on CeTe3 by Materials Project

description: CeTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeTe3 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.30 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.