cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276036
title: Materials Data on Ce3Al by Materials Project

description: Ce3Al crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 3.16–3.72 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.41 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.81–3.56 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.63 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.94–3.74 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.65 Å. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.88–3.76 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.38 Å. In the fifth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.20–3.70 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.10–3.37 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ce atoms to form a mixture of distorted corner and face-sharing AlCe12 cuboctahedra. In the second Al site, Al is bonded to twelve Ce atoms to form a mixture of corner and face-sharing AlCe12 cuboctahedra.
DOI: 10.17188/1276037
title: Materials Data on La2PBr2 by Materials Project

description: La2PBr2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one La2PBr2 sheet oriented in the (0, 0, 1) direction. La+2.50+ is bonded to three equivalent P3- and three equivalent Br1- atoms to form a mixture of corner and edge-sharing LaP3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 2.96 Å. All La–Br bond lengths are 3.10 Å. P3- is bonded to six equivalent La+2.50+ atoms to form edge-sharing PLa6 octahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent La+2.50+ atoms.
DOI: 10.17188/1276038
title: Materials Data on UCl5 by Materials Project

description: UCl5 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UCl5 clusters. U5+ is bonded to six Cl1- atoms to form edge-sharing UCl6 octahedra. There are a spread of U–Cl bond distances ranging from 2.47–2.73 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U5+ atom.
DOI: 10.17188/1276039
title: Materials Data on Cs2MoCl6 by Materials Project

description: Cs2MoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Mo–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Mo4+ atom.
DOI: 10.17188/1276040
title: Materials Data on TiSi2 by Materials Project

description: TiSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten equivalent Si atoms. There are eight shorter (2.67 Å) and two longer (2.78 Å) Ti–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Si atoms. All Si–Si bond lengths are 2.63 Å.
DOI: 10.17188/1276041
title: Materials Data on TiHg6As4Cl7 by Materials Project

description: TiHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.39 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.25- and five Cl1- atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.30–3.52 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.52 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1276042
title: Materials Data on RuCl3 by Materials Project

description: RuCl3 is Chromium trichloride structured and crystallizes in the trigonal P3_112 space group. The structure is two-dimensional and consists of three RuCl3 sheets oriented in the (0, 0, 1) direction. Ru3+ is bonded to six Cl1- atoms to form edge-sharing RuCl6 octahedra. All Ru–Cl bond lengths are 2.38 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ru3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ru3+ atoms.
DOI: 10.17188/1276043
title: Materials Data on NaLi2N by Materials Project

description: NaLi2N crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.38 Å. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Na1+ and six equivalent Li1+ atoms to form a mixture of edge and corner-sharing NNa2Li6 hexagonal bipyramids.
DOI: 10.17188/1276044
title: Materials Data on TiNi by Materials Project

description: NiTi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1276045
title: Materials Data on Ag3Te2Au by Materials Project

description: Ag3AuTe2 is Magnesium tetraboride-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Au1+ is bonded in a 2-coordinate geometry to six equivalent Ag1+ and two equivalent Te2- atoms. All Au–Ag bond lengths are 3.10 Å. Both Au–Te bond lengths are 2.66 Å. Ag1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent Te2- atoms. There are two shorter (2.97 Å) and two longer (3.01 Å) Ag–Te bond lengths. Te2- is bonded in a 1-coordinate geometry to one Au1+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1276046
title: Materials Data on Th(GeOs)2 by Materials Project

description: Th(OsGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Os and eight equivalent Ge atoms. All Th–Os bond lengths are 3.30 Å. All Th–Ge bond lengths are 3.31 Å. Os is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Os–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1276047
title: Materials Data on NaC64 by Materials Project

description: NaC64 is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two natrium molecules and sixteen C sheets oriented in the (0, 0, 1) direction. In each C sheet, C+0.02- is bonded in a trigonal planar geometry to three equivalent C+0.02- atoms. There is one shorter (1.42 Å) and two longer (1.43 Å) C–C bond length.
DOI: 10.17188/1276049
title: Materials Data on Pr(CoAs)2 by Materials Project

description: Pr(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Pr–As bond lengths are 3.20 Å. Co+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.35 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1276050
title: Materials Data on CsEr(TaBr3)6 by Materials Project

description: CsErTa6Br18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Br atoms. There are six shorter (4.09 Å) and six longer (4.17 Å) Cs–Br bond lengths. Er is bonded in an octahedral geometry to six equivalent Br atoms. All Er–Br bond lengths are 2.83 Å. Ta is bonded in a 5-coordinate geometry to five Br atoms. There are a spread of Ta–Br bond distances ranging from 2.61–3.02 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to one Cs, one Er, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1276051
title: Materials Data on CsI4 by Materials Project

description: CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.
DOI: 10.17188/1276052
title: Materials Data on CuP4Se4I by Materials Project

description: CuI(PSe)4 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four iodocopper molecules and four PSe ribbons oriented in the (0, 1, 0) direction. In each PSe ribbon, there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent P2+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms.
DOI: 10.17188/1276053
title: Materials Data on KSnSe2 by Materials Project

description: KSnSe2 is Hazelwoodite-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.46 Å) and four longer (3.58 Å) K–Se bond lengths. Sn3+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.78 Å) Sn–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1276054
title: Materials Data on K5InPb8 by Materials Project

description: KK4InPb8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three potassium molecules and one K4InPb8 framework. In the K4InPb8 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine equivalent Pb atoms. There are three shorter (3.82 Å) and six longer (4.05 Å) K–Pb bond lengths. In the second K site, K is bonded in a 1-coordinate geometry to seven Pb atoms. There are one shorter (3.56 Å) and six longer (3.99 Å) K–Pb bond lengths. In is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All In–Pb bond lengths are 3.22 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to five K, one In, and three Pb atoms. There are one shorter (3.11 Å) and two longer (3.35 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a distorted single-bond geometry to one K and three equivalent Pb atoms.
DOI: 10.17188/1276055
title: Materials Data on TlPd3 by Materials Project

description: Pd3Tl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with twenty PdTl4Pd8 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent PdTl4Pd8 cuboctahedra, and faces with six equivalent TlPd12 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–Tl bond lengths are 2.98 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, and faces with six equivalent PdTl4Pd4 cuboctahedra. All Pd–Tl bond lengths are 2.85 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with twenty-four PdTl4Pd8 cuboctahedra, edges with eight equivalent PdTl4Pd4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with six equivalent PdTl4Pd8 cuboctahedra.
DOI: 10.17188/1276056
title: Materials Data on NiSe by Materials Project

description: NiSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiSe sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing NiSe4 tetrahedra. All Ni–Se bond lengths are 2.36 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.
DOI: 10.17188/1276057
title: Materials Data on CaCu9Sn4 by Materials Project

description: CaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.60 Å) and eight longer (3.65 Å) Ca–Cu bond lengths. All Ca–Sn bond lengths are 3.52 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ca, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.99 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to two equivalent Ca, six Cu, and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing CuCa2Cu6Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.66 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.70 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form a mixture of corner and face-sharing CuCu8Sn4 cuboctahedra. All Cu–Sn bond lengths are 2.77 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Cu atoms.
DOI: 10.17188/1276058
title: Materials Data on OsCl4 by Materials Project

description: OsCl4 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two OsCl4 ribbons oriented in the (0, 0, 1) direction. Os4+ is bonded to six Cl1- atoms to form edge-sharing OsCl6 octahedra. There are two shorter (2.27 Å) and four longer (2.40 Å) Os–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Os4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Os4+ atoms.
DOI: 10.17188/1276059
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 seven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276060
title: Materials Data on Hf4NbGe4 by Materials Project

description: Hf4NbGe4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.64–2.82 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.11 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.69–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to seven Hf and one Nb atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.
DOI: 10.17188/1276061
title: Materials Data on CaAlPd by Materials Project

description: CaPdAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 3.00–3.25 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Pd–Al bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1276062
title: Materials Data on DyB2Rh2C by Materials Project

description: DyRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Dy–C bond lengths are 2.70 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.19 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Dy3+ and two equivalent B3- atoms.
DOI: 10.17188/1276063
title: Materials Data on CeSi2Ir3 by Materials Project

description: CeIr3Si2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to twelve equivalent Ir and six equivalent Si atoms. All Ce–Ir bond lengths are 3.36 Å. All Ce–Si bond lengths are 3.22 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ir atoms.
DOI: 10.17188/1276064
title: Materials Data on Sr5(GeN3)2 by Materials Project

description: Sr5(GeN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.47–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.21 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–3.14 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.85–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the third N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 19–72°.
DOI: 10.17188/1276065
title: Materials Data on Al5Mo by Materials Project

description: Al5Mo crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve equivalent AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight equivalent AlAl9Mo3 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve equivalent AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms.