cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274976
title: Materials Data on YNi3 by Materials Project

description: YNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms.
DOI: 10.17188/1274977
title: Materials Data on GdNiSb by Materials Project

description: GdNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Gd–Ni bond lengths are 2.77 Å. All Gd–Sb bond lengths are 3.20 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.77 Å. Sb is bonded in a distorted q6 geometry to six equivalent Gd and four equivalent Ni atoms.
DOI: 10.17188/1274978
title: Materials Data on U2BiN2 by Materials Project

description: U2N2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a square co-planar geometry to four equivalent Bi and four equivalent N atoms. All U–Bi bond lengths are 3.47 Å. All U–N bond lengths are 2.30 Å. Bi is bonded in a 2-coordinate geometry to eight equivalent U and two equivalent N atoms. Both Bi–N bond lengths are 2.88 Å. N is bonded in a distorted square co-planar geometry to four equivalent U and one Bi atom.
DOI: 10.17188/1274979
title: Materials Data on TbRhO3 by Materials Project

description: TbRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.71 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are two shorter (2.07 Å) and four longer (2.09 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OTb2Rh2 trigonal pyramids.
DOI: 10.17188/1274980
title: Materials Data on Eu(Al2Fe)4 by Materials Project

description: EuFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Eu–Fe bond lengths are 3.35 Å. There are four shorter (2.99 Å) and eight longer (3.20 Å) Eu–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Eu, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.54 Å) and four longer (2.65 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Eu, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Eu, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1274981
title: Materials Data on Ca10Mg2Sb9 by Materials Project

description: Ca10Mg2Sb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form distorted CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent MgSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.45 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one MgSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one MgSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four Sb+2.67- atoms. There are two shorter (3.22 Å) and two longer (3.28 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.51 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (2.97 Å) and two longer (3.10 Å) Mg–Sb bond lengths. In the second Mg2+ site, Mg2+ is bonded to four Sb+2.67- atoms to form MgSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are two shorter (2.88 Å) and two longer (2.89 Å) Mg–Sb bond lengths. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to seven Ca2+, one Mg2+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.08 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mg2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to seven Ca2+ and two Mg2+ atoms.
DOI: 10.17188/1274982
title: Materials Data on Tl3Bi2I9 by Materials Project

description: Tl3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.57–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.
DOI: 10.17188/1274983
title: Materials Data on Tl(CuTe)2 by Materials Project

description: Cu2TlTe2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu+1.50+ is bonded to four equivalent Te2- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.64 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Tl–Te bond lengths are 3.58 Å. Te2- is bonded in a 8-coordinate geometry to four equivalent Cu+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1274984
title: Materials Data on K2OsNCl5 by Materials Project

description: K2OsNCl5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.49 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (3.06 Å) and one longer (3.45 Å) K–N bond lengths. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. Os6+ is bonded in a distorted octahedral geometry to one N3- and five Cl1- atoms. The Os–N bond length is 1.67 Å. There are a spread of Os–Cl bond distances ranging from 2.35–2.56 Å. N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Os6+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to two K1+ and one Os6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and one Os6+ atom.
DOI: 10.17188/1274985
title: Materials Data on SbAsPCl13 by Materials Project

description: SbCl6AsCl3PCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four trichloroarsine molecules, and four SbCl6 clusters. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1274986
title: Materials Data on NdFeSb3 by Materials Project

description: NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.26–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.35 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.72 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.72 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb2- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.09 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom.
DOI: 10.17188/1274987
title: Materials Data on Dy4Ni12Sn25 by Materials Project

description: Dy4Ni12Sn25 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ni and twelve Sn atoms. All Dy–Ni bond lengths are 3.27 Å. There are six shorter (3.33 Å) and six longer (3.63 Å) Dy–Sn bond lengths. Ni is bonded in a 8-coordinate geometry to two equivalent Dy and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Dy and three equivalent Ni atoms. In the third Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1274988
title: Materials Data on Ba3Al3Ga2 by Materials Project

description: Ba3Ga2Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga and six equivalent Al atoms. There are three shorter (3.47 Å) and one longer (3.50 Å) Ba–Ga bond lengths. All Ba–Al bond lengths are 3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ba–Ga bond lengths are 3.85 Å. Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Ga–Al bond lengths are 2.72 Å. Al is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1274989
title: Materials Data on ErRu2 by Materials Project

description: ErRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Er–Ru bond distances ranging from 3.09–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Er and six equivalent Ru atoms to form a mixture of corner, edge, and face-sharing RuEr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to six equivalent Er and six Ru atoms to form a mixture of corner, edge, and face-sharing RuEr6Ru6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Ru–Ru bond lengths.
DOI: 10.17188/1274990
title: Materials Data on Sm(C2N3)3 by Materials Project

description: Sm(C2N3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to nine N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–3.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one Sm3+ and two equivalent C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Sm3+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C4+ atom.
DOI: 10.17188/1274991
title: Materials Data on SbI3 by Materials Project

description: SbI3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SbI3 sheet oriented in the (1, 0, 0) direction. Sb3+ is bonded to five I1- atoms to form a mixture of distorted edge and corner-sharing SbI5 square pyramids. There are a spread of Sb–I bond distances ranging from 2.81–3.52 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Sb3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1274992
title: Materials Data on Mo6PbI14 by Materials Project

description: Mo6PbI14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one PbI6 octahedra and edges with four equivalent MoI5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent MoI5 square pyramids. All Pb–I bond lengths are 3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Mo2+ and one Pb2+ atom.
DOI: 10.17188/1274993
title: Materials Data on NpAl2Pd5 by Materials Project

description: NpPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Pd atoms to form a mixture of corner and face-sharing NpPd12 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.02 Å) Np–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Np atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Np and four equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1274994
title: Materials Data on WN by Materials Project

description: NW1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–N bond lengths are 2.18 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of edge and corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1274995
title: Materials Data on Ga(BiCl)4 by Materials Project

description: (Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.19 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.