cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192623
title: Materials Data on Sr(ScS2)2 by Materials Project

description: SrSc2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.03–3.20 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Sc–S bond distances ranging from 2.57–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Sc3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sc3+ atoms.
DOI: 10.17188/1192624
title: Materials Data on RbNb(PO4)2 by Materials Project

description: RbNb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.30 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.76–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1192625
title: Materials Data on LaOs2 by Materials Project

description: LaOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All La–Os bond lengths are 3.22 Å. Os+1.50- is bonded to six equivalent La3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsLa6Os6 cuboctahedra. All Os–Os bond lengths are 2.74 Å.
DOI: 10.17188/1192626
title: Materials Data on Zr2Fe by Materials Project

description: Zr2Fe crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Fe atoms. There are two shorter (2.71 Å) and two longer (3.10 Å) Zr–Fe bond lengths. Fe is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1192627
title: Materials Data on La6Ni6P17 by Materials Project

description: La6Ni6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine P+1.59- atoms. There are a spread of La–P bond distances ranging from 2.95–3.24 Å. Ni+1.50+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Ni–P bond lengths are 2.22 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent La3+ atoms. In the second P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent La3+ and three equivalent P+1.59- atoms. All P–P bond lengths are 2.24 Å. In the third P+1.59- site, P+1.59- is bonded in a 2-coordinate geometry to three equivalent La3+, two equivalent Ni+1.50+, and one P+1.59- atom.
DOI: 10.17188/1192628
title: Materials Data on Li3GaGeO5 by Materials Project

description: Li3GaGeO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra, corners with four equivalent GaO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ga3+, and one Ge4+ atom to form corner-sharing OLi2GaGe tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.
DOI: 10.17188/1192629
title: Materials Data on SrDy2CuO5 by Materials Project

description: SrDy2CuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.19 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.27–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+, two Dy3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr3Dy2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, three Dy3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three Dy3+, and one Cu2+ atom.
DOI: 10.17188/1192630
title: Materials Data on CsGaTe2 by Materials Project

description: CsGaTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.32 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.70 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded to four Cs1+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing TeCs4Ga2 octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1192631
title: Materials Data on Ba4Ir3O10 by Materials Project

description: Ba4Ir3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ir–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1192632
title: Materials Data on SbPd by Materials Project

description: PdSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent Sb2- atoms to form a mixture of face, edge, and corner-sharing PdSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pd–Sb bond lengths are 2.78 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Pd2+ atoms.
DOI: 10.17188/1192634
title: Materials Data on Cu3SbS3 by Materials Project

description: Cu3SbS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb trigonal pyramids. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form distorted corner-sharing SCu3Sb tetrahedra.
DOI: 10.17188/1192635
title: Materials Data on SrCdP2O7 by Materials Project

description: CdSrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.90 Å. Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1192637
title: Materials Data on Sc5Sn3 by Materials Project

description: Sc5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sc–Sn bond lengths are 3.01 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.91–3.33 Å. Sn is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1192638
title: Materials Data on Ba2VN3 by Materials Project

description: Ba2VN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one VN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent VN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.26 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent VN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of V–N bond distances ranging from 1.79–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded to five Ba2+ and one V5+ atom to form a mixture of distorted corner and edge-sharing NBa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one V5+ atom.
DOI: 10.17188/1192639
title: Materials Data on KSmF4 by Materials Project

description: KSmF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.77 Å. Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.28–2.50 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Sm3+ atom. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Sm3+ atoms to form distorted FK2Sm2 tetrahedra that share corners with ten FK2Sm2 tetrahedra and an edgeedge with one FKSm3 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sm3+ atoms to form FKSm3 tetrahedra that share corners with eight FK2Sm2 tetrahedra and edges with three FKSm3 tetrahedra.
DOI: 10.17188/1192640
title: Materials Data on K6CdTe4 by Materials Project

description: K6CdTe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.18 Å. In the second K1+ site, K1+ is bonded to four Te2- atoms to form distorted KTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra, corners with eight equivalent KTe4 tetrahedra, and an edgeedge with one CdTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.46–3.57 Å. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six equivalent KTe4 tetrahedra and edges with three equivalent KTe4 tetrahedra. There are three shorter (2.90 Å) and one longer (2.92 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to nine K1+ and one Cd2+ atom.
DOI: 10.17188/1192641
title: Materials Data on Er2Cu(B2O5)2 by Materials Project

description: Er2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+, one Cu2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom.
DOI: 10.17188/1192642
title: Materials Data on USb by Materials Project

description: USb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All U–Sb bond lengths are 3.23 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent U3+ atoms.
DOI: 10.17188/1192643
title: Materials Data on Mg5Ga2 by Materials Project

description: Mg5Ga2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.79–3.11 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Mg–Ga bond lengths are 2.92 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.83 Å) and two longer (3.00 Å) Mg–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to ten Mg atoms.