cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203728
title: Materials Data on Na2Te2As by Materials Project

description: Na2AsTe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of distorted corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.17–3.62 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form a mixture of corner and face-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Na–Te bond distances ranging from 3.22–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.22–3.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.17–3.87 Å. There are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) As–Te bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to two Te2- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Na1+ and one As2+ atom to form distorted TeNa6As pentagonal bipyramids that share corners with two equivalent TeNa5As pentagonal pyramids, edges with two equivalent TeNa6As pentagonal bipyramids, and edges with three equivalent TeNa5As pentagonal pyramids. In the second Te2- site, Te2- is bonded to five Na1+ and one As2+ atom to form distorted TeNa5As pentagonal pyramids that share corners with two equivalent TeNa6As pentagonal bipyramids, corners with two equivalent TeNa5As pentagonal pyramids, and edges with three equivalent TeNa6As pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one As2+ atom.
DOI: 10.17188/1203729
title: Materials Data on KGaSb2 by Materials Project

description: KGaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one K1+ and six Sb2- atoms. The K–K bond length is 3.43 Å. There are a spread of K–Sb bond distances ranging from 3.48–3.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.76 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form GaSb4 tetrahedra that share a cornercorner with one SbK3Ga2Sb octahedra, corners with two GaSb4 tetrahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.75 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the fourth Sb2- site, Sb2- is bonded to three K1+, two equivalent Ga3+, and one Sb2- atom to form distorted SbK3Ga2Sb octahedra that share corners with two equivalent GaSb4 tetrahedra and an edgeedge with one SbK3Ga2Sb octahedra. The Sb–Sb bond length is 2.86 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.88 Å.
DOI: 10.17188/1203730
title: Materials Data on Rb3TlCl6 by Materials Project

description: Rb3TlCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.70 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.41–3.87 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.59–2.70 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.62–2.67 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tl3+ atom.
DOI: 10.17188/1203763
title: Materials Data on K5SnBi3 by Materials Project

description: K5SnBi3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.61–3.83 Å. In the second K site, K is bonded in a distorted see-saw-like geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.62–3.86 Å. In the third K site, K is bonded in a 4-coordinate geometry to one Sn and three Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.79 Å. In the fourth K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.60–3.63 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to two equivalent Sn and four Bi atoms. There are one shorter (3.89 Å) and one longer (3.94 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.71–4.07 Å. Sn is bonded in a 7-coordinate geometry to three K and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.96–3.05 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five K and two equivalent Sn atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom.
DOI: 10.17188/1203764
title: Materials Data on K2Ge2Se5 by Materials Project

description: K2Ge2Se5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.90 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.92 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.31–2.41 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four K1+ and one Ge4+ atom to form distorted SeK4Ge trigonal bipyramids that share corners with three equivalent SeK3Ge tetrahedra and edges with two equivalent SeK4Ge trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and one Ge4+ atom to form distorted corner-sharing SeK3Ge tetrahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one Ge4+ atom.
DOI: 10.17188/1203765
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.11 Å) Ba–O bond lengths. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.24 Å) and four longer (2.26 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1203766
title: Materials Data on SbCl3F2 by Materials Project

description: SbCl3F2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (1.91 Å) and two longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1203767
title: Materials Data on Na2TiCl4 by Materials Project

description: Na2TiCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.79–3.02 Å. Ti2+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.57 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Ti2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids.
DOI: 10.17188/1203768
title: Materials Data on UNb2O7 by Materials Project

description: UNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 hexagonal pyramids. There are one shorter (2.24 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent U4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one U4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1203769
title: Materials Data on Gd2CCl2 by Materials Project

description: Gd2CCl2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2CCl2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.58 Å. All Gd–Cl bond lengths are 2.80 Å. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1203770
title: Materials Data on NaAlI4 by Materials Project

description: NaAlI4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form distorted NaI6 pentagonal pyramids that share corners with four equivalent NaI6 pentagonal pyramids, corners with two equivalent AlI4 tetrahedra, and edges with two equivalent AlI4 tetrahedra. There are a spread of Na–I bond distances ranging from 3.21–3.47 Å. Al3+ is bonded to four I1- atoms to form AlI4 tetrahedra that share corners with two equivalent NaI6 pentagonal pyramids and edges with two equivalent NaI6 pentagonal pyramids. There are a spread of Al–I bond distances ranging from 2.55–2.58 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Al3+ atom.
DOI: 10.17188/1203771
title: Materials Data on Cu2PbO2 by Materials Project

description: PbCu2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.31 Å) and two longer (2.52 Å) Pb–O bond lengths. O2- is bonded to two Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OCu2Pb2 tetrahedra.
DOI: 10.17188/1203772
title: Materials Data on SiTePt by Materials Project

description: PtSiTe is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Te2- atoms to form PtSi3Te3 octahedra that share corners with ten equivalent PtSi3Te3 octahedra, corners with three equivalent SiTePt3 tetrahedra, corners with three equivalent TeSiPt3 tetrahedra, and an edgeedge with one PtSi3Te3 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Pt–Si bond distances ranging from 2.41–2.43 Å. There are a spread of Pt–Te bond distances ranging from 2.74–2.81 Å. Si4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted SiTePt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with four equivalent SiTePt3 tetrahedra, corners with nine equivalent TeSiPt3 tetrahedra, and an edgeedge with one SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. The Si–Te bond length is 2.63 Å. Te2- is bonded to three equivalent Pt2- and one Si4+ atom to form TeSiPt3 tetrahedra that share corners with three equivalent PtSi3Te3 octahedra, corners with six equivalent TeSiPt3 tetrahedra, and corners with nine equivalent SiTePt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–82°.
DOI: 10.17188/1203773
title: Materials Data on Cs2HfI6 by Materials Project

description: Cs2HfI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent HfI6 octahedra. All Cs–I bond lengths are 4.25 Å. Hf4+ is bonded to six equivalent I1- atoms to form HfI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Hf–I bond lengths are 2.86 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Hf4+ atom.
DOI: 10.17188/1203774
title: Materials Data on UO3 by Materials Project

description: UO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms.
DOI: 10.17188/1203775
title: Materials Data on LuPO4 by Materials Project

description: LuPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.34 Å) Lu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom.
DOI: 10.17188/1203776
title: Materials Data on CsFeCl3 by Materials Project

description: CsFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.73 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.48 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1203778
title: Materials Data on KGaI4 by Materials Project

description: KGaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.67–4.21 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom.
DOI: 10.17188/1203779
title: Materials Data on GaCuI4 by Materials Project

description: CuGaI4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form CuI4 tetrahedra that share corners with four equivalent GaI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. Ga3+ is bonded to four equivalent I1- atoms to form GaI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra. All Ga–I bond lengths are 2.61 Å. I1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom.
DOI: 10.17188/1203780
title: Materials Data on La2CCl by Materials Project

description: La2CCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La+2.50+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing LaC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–C bond lengths are 2.64 Å. All La–Cl bond lengths are 3.17 Å. C4- is bonded to six equivalent La+2.50+ atoms to form edge-sharing CLa6 octahedra. Cl1- is bonded in a 6-coordinate geometry to six equivalent La+2.50+ atoms.
DOI: 10.17188/1203781
title: Materials Data on RbSnI3 by Materials Project

description: RbSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.89–4.26 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.04–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms.