cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274263
title: Materials Data on NdAlPt by Materials Project

description: NdPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Nd–Pt bond distances ranging from 2.94–3.22 Å. There are a spread of Nd–Al bond distances ranging from 3.14–3.38 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.63–2.72 Å. Al is bonded in a 4-coordinate geometry to six equivalent Nd and four equivalent Pt atoms.
DOI: 10.17188/1274264
title: Materials Data on Cs2CdI4 by Materials Project

description: Cs2CdI4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.60 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.83 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to four Cs1+ and one Cd2+ atom.
DOI: 10.17188/1274265
title: Materials Data on Cs4Sc6CCl13 by Materials Project

description: Cs4Sc6CCl13 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.40–3.96 Å. There are two inequivalent Sc+2.17+ sites. In the first Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Sc–C bond length is 2.25 Å. There are a spread of Sc–Cl bond distances ranging from 2.58–2.94 Å. In the second Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Sc–C bond length is 2.25 Å. There are four shorter (2.61 Å) and one longer (3.01 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.17+ atoms to form CSc6 octahedra that share corners with two equivalent ClCs4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Sc+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sc+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Sc+2.17+ atoms to form ClCs4Sc2 octahedra that share corners with two equivalent CSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274267
title: Materials Data on RbVBr3 by Materials Project

description: RbVBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six VBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six VBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Rb–Br bond distances ranging from 3.75–4.15 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. In the second V2+ site, V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.
DOI: 10.17188/1274268
title: Materials Data on Cs3Mg2Cl7 by Materials Project

description: Cs3Mg2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.64 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight equivalent MgCl6 octahedra. All Cs–Cl bond lengths are 3.64 Å. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five equivalent MgCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–Cl bond distances ranging from 2.50–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Mg octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1274269
title: Materials Data on NdInAu2 by Materials Project

description: NdInAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent In atoms. All Au–In bond lengths are 3.10 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1274270
title: Materials Data on TmB4 by Materials Project

description: TmB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Tm–B bond distances ranging from 2.70–3.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal planar geometry to six equivalent Tm and three B atoms. There is two shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Tm and five B atoms. There is one shorter (1.61 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Tm and five B atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1274271
title: Materials Data on Dy5In3 by Materials Project

description: Dy5In3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six In atoms. There are a spread of Dy–In bond distances ranging from 3.22–3.47 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Dy and four equivalent In atoms. Both Dy–Dy bond lengths are 3.00 Å. All Dy–In bond lengths are 3.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Dy atoms. In the second In site, In is bonded in a 10-coordinate geometry to eight equivalent Dy and two equivalent In atoms. Both In–In bond lengths are 3.00 Å.
DOI: 10.17188/1274272
title: Materials Data on Ar by Materials Project

description: Ar is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two argon molecules. Ar is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1274273
title: Materials Data on Pd(Se3Br)2 by Materials Project

description: PdSe6(Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one PdSe6 ribbon oriented in the (0, -1, 1) direction. In the PdSe6 ribbon, Pd2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pd–Se bond lengths are 2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pd2+ and two Se2- atoms. The Se–Se bond length is 2.43 Å. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Se2- atoms.
DOI: 10.17188/1274274
title: Materials Data on PrZn11 by Materials Project

description: PrZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Pr–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Pr and twelve Zn atoms. There are four shorter (2.80 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Pr and ten Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnPr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms.
DOI: 10.17188/1274275
title: Materials Data on Ti5Ge3 by Materials Project

description: Ti5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.60–2.82 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and six equivalent Ge atoms. Both Ti–Ti bond lengths are 2.61 Å. All Ti–Ge bond lengths are 2.69 Å. Ge is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1274277
title: Materials Data on U(AlC)3 by Materials Project

description: UAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. U3+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent UC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.54 Å) and three longer (2.57 Å) U–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.02 Å) and three longer (2.08 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent UC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are one shorter (2.04 Å) and three longer (2.06 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.96 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U3+ and three equivalent Al3+ atoms to form distorted CU3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CU3Al3 octahedra. In the second C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent U3+ and three equivalent Al3+ atoms. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CU3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1274278
title: Materials Data on Y4CdRu by Materials Project

description: Y4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 3.47 Å. Both Y–Cd bond lengths are 3.30 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Y–Ru bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.48 Å. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 2.78 Å. Both Y–Cd bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.
DOI: 10.17188/1274279
title: Materials Data on Nd2Fe23B3 by Materials Project

description: Nd2Fe23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to twenty Fe and three equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.30 Å. All Nd–B bond lengths are 3.30 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, five Fe, and two equivalent B atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.88 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–B bond lengths. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with eight equivalent FeNdFe11 cuboctahedra and faces with twelve FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Fe atoms. There are three shorter (2.56 Å) and three longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to one Nd and eleven Fe atoms to form a mixture of face and corner-sharing FeNdFe11 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Nd, six Fe, and one B atom. The Fe–B bond length is 2.03 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Fe, and one B atom. The B–B bond length is 1.74 Å.
DOI: 10.17188/1274280
title: Materials Data on Nd(NiSb)2 by Materials Project

description: Nd(NiSb)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Nd–Sb bond lengths are 3.41 Å. Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.50 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ni+1.50+, and one Sb3- atom. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1274281
title: Materials Data on Rb(In3Au2)2 by Materials Project

description: Rb(Au2In3)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to six equivalent Au and six equivalent In atoms to form face-sharing RbIn6Au6 cuboctahedra. All Rb–Au bond lengths are 3.74 Å. All Rb–In bond lengths are 3.65 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to two equivalent Rb and six In atoms. There are two shorter (2.91 Å) and four longer (2.94 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.90 Å) and six longer (3.00 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Rb and four Au atoms.
DOI: 10.17188/1274282
title: Materials Data on TbCl3 by Materials Project

description: TbCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.80 Å) and three longer (2.98 Å) Tb–Cl bond lengths. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tb3+ atoms.
DOI: 10.17188/1274283
title: Materials Data on Nd2Al by Materials Project

description: AlNd2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing NdNd6Al6 cuboctahedra. All Nd–Nd bond lengths are 3.18 Å. All Nd–Al bond lengths are 3.73 Å. Al is bonded in a 12-coordinate geometry to twelve equivalent Nd atoms.
DOI: 10.17188/1274284
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with seven CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, edges with three CaN4 tetrahedra, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form CaN4 trigonal pyramids that share a cornercorner with one CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with nine CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with three equivalent CaN5 square pyramids, and edges with two equivalent CaN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ca–N bond distances ranging from 2.40–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form CaN4 tetrahedra that share a cornercorner with one CaN6 octahedra, corners with five equivalent CaN5 square pyramids, corners with four CaN4 tetrahedra, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent CaN4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ca–N bond distances ranging from 2.34–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four CaN4 tetrahedra, corners with six equivalent CaN4 trigonal pyramids, an edgeedge with one CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and an edgeedge with one CaN4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ca–N bond distances ranging from 2.37–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with four equivalent CaN5 square pyramids, and edges with six CaN4 tetrahedra. There are four shorter (2.68 Å) and two longer (2.80 Å) Ca–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the second N3- site, N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.
DOI: 10.17188/1274285
title: Materials Data on LaMgSi2 by Materials Project

description: MgLaSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.79 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.16–3.30 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. All Si–La bond lengths are 3.24 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–Mg bond lengths are 2.79 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. There are one shorter (2.34 Å) and two longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. All Si–La bond lengths are 3.24 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. There are two shorter (3.16 Å) and four longer (3.30 Å) Si–La bond lengths. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1274286
title: Materials Data on CaAlSiH by Materials Project

description: CaAlSiH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- and three equivalent H1- atoms. All Ca–Si bond lengths are 3.14 Å. All Ca–H bond lengths are 2.42 Å. Al3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one H1- atom. All Al–Si bond lengths are 2.45 Å. The Al–H bond length is 1.75 Å. Si4- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Al3+ atoms. H1- is bonded to three equivalent Ca2+ and one Al3+ atom to form distorted corner-sharing HCa3Al trigonal pyramids.
DOI: 10.17188/1274287
title: Materials Data on Ce(CoAs)2 by Materials Project

description: Ce(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ce–As bond lengths are 3.16 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 2.34 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Co+1.50+, and one As3- atom. The As–As bond length is 2.72 Å.