cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655061
title: Materials Data on TiBi8W(ClO8)2 by Materials Project

description: TiWBi8(O8Cl)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.40–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.48 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1655062
title: Materials Data on Li4Mn3Fe(BO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655063
title: Materials Data on NaMoN2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655064
title: Materials Data on TmHSO5 by Materials Project

description: TmHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.70 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.72 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Tm3+ and one H1+ atom.
DOI: 10.17188/1655065
title: Materials Data on UCuSi2Ni by Materials Project

description: UNiCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.03 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Ni2+, two equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1655066
title: Materials Data on TcSbH2(OF5)2 by Materials Project

description: TcSbH2(OF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TcSbH2(OF5)2 clusters. Tc7+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.85–2.28 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc7+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Tc7+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Tc7+ and one Sb5+ atom.
DOI: 10.17188/1655067
title: Materials Data on Cu2NiSnSe4 by Materials Project

description: NiCu2SnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ni–Se bond lengths are 2.34 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. Se2- is bonded to one Ni2+, two Cu1+, and one Sn4+ atom to form corner-sharing SeCu2NiSn tetrahedra.
DOI: 10.17188/1655068
title: Materials Data on Li4Cr3Co(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655069
title: Materials Data on CrFeO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655071
title: Materials Data on ErSbRh2 by Materials Project

description: ErRh2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sb atoms. All Er–Rh bond lengths are 2.87 Å. All Er–Sb bond lengths are 3.32 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.87 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Rh atoms.
DOI: 10.17188/1655073
title: Materials Data on Fe2Sb3PbO8 by Materials Project

description: Fe2PbSb3O8 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.83 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.97 Å) and one longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.07 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+, one Pb2+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe+2.50+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+, one Pb2+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1655074
title: Materials Data on LiMn3(P3O10)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655075
title: Materials Data on NdEuCuS3 by Materials Project

description: EuNdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with four equivalent NdS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with six equivalent NdS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.97–3.08 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, corners with four equivalent EuS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, edges with six equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.85–2.98 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid, corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent EuS7 pentagonal bipyramids, and edges with four equivalent NdS7 pentagonal bipyramids. There are three shorter (2.32 Å) and one longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, three equivalent Nd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Eu2+, two equivalent Nd3+, and one Cu1+ atom to form distorted edge-sharing SNd2Eu3Cu octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Eu2+, two equivalent Nd3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1655077
title: Materials Data on Yb2(Ga3Ir)3 by Materials Project

description: Yb2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.05–3.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.62 Å) Ir–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Ga atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Yb, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.92 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ir, and five Ga atoms. There are one shorter (2.76 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1655078
title: Materials Data on TiMn3Co2(PO4)6 by Materials Project

description: TiMn3Co2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.03 Å) Ti–O bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.05 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.97 Å) and three longer (2.12 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (1.97 Å) and three longer (2.07 Å) Mn–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.18 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and faces with two MnO6 octahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.
DOI: 10.17188/1655079
title: Materials Data on Li2C3SN6O7 by Materials Project

description: Li2C3N4SO7N2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Li2C3N4SO7 ribbons oriented in the (0, 0, 1) direction. In each Li2C3N4SO7 ribbon, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one O2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.30 Å. There are two inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one C4+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom.
DOI: 10.17188/1655080
title: Materials Data on Eu5Ga3 by Materials Project

description: Eu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are two shorter (3.17 Å) and four longer (3.39 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.27–3.56 Å. In the third Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.20–3.36 Å. In the fourth Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.24–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Eu and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Eu atoms.
DOI: 10.17188/1655081
title: Materials Data on Y4Ni by Materials Project

description: Y4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Y4Ni clusters. Y is bonded in a single-bond geometry to one Ni atom. The Y–Ni bond length is 2.54 Å. Ni is bonded in a tetrahedral geometry to four equivalent Y atoms.
DOI: 10.17188/1655082
title: Materials Data on Li2CuSbCl6 by Materials Project

description: (Li)2CuSbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CuSbCl6 framework. In the CuSbCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.46 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.65 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Sb3+ atom.