cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692503
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.99 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.89–2.98 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted L-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.31 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted water-like geometry to two Si4- atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Mg–Si bond lengths. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Mg2+ and two Si4- atoms. There are one shorter (2.54 Å) and one longer (2.60 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. The Si–Si bond length is 2.64 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms. The Si–Si bond length is 2.87 Å. In the fourth Si4- site, Si4- is bonded in a 5-coordinate geometry to five Mg2+ and two Si4- atoms.
DOI: 10.17188/1692504
title: Materials Data on Na2CuAuCl6 by Materials Project

description: Na2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Na–Cl bond lengths are 3.50 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.55 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Na1+, one Au3+, and one Cu1+ atom.
DOI: 10.17188/1692505
title: Materials Data on CsScCuF6 by Materials Project

description: CsScCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent ScF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.21–3.54 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are four shorter (2.02 Å) and two longer (2.05 Å) Sc–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent ScF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are two shorter (1.95 Å) and four longer (2.11 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one Cu2+ atom.
DOI: 10.17188/1692507
title: Materials Data on Yb2TiO5 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: 10.17188/1692508
title: Materials Data on Na3Pd5F12 by Materials Project

description: Na3Pd5F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Na–F bond distances ranging from 2.46–2.71 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with two equivalent PdF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–F bond distances ranging from 2.27–2.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Pd–F bond distances ranging from 2.00–2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent F atoms. All Pd–F bond lengths are 2.04 Å. In the third Pd site, Pd is bonded to six F atoms to form PdF6 octahedra that share corners with two equivalent NaF6 octahedra and edges with two equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Pd–F bond distances ranging from 2.23–2.31 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Pd atom. In the second F site, F is bonded to one Na and three Pd atoms to form distorted FNaPd3 trigonal pyramids that share corners with five FNa3Pd tetrahedra, corners with three equivalent FNaPd3 trigonal pyramids, and edges with three FNa3Pd tetrahedra. In the third F site, F is bonded to three Na and one Pd atom to form FNa3Pd tetrahedra that share corners with five FNa3Pd tetrahedra, a cornercorner with one FNaPd3 trigonal pyramid, edges with three FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fourth F site, F is bonded to two Na and two Pd atoms to form FNa2Pd2 tetrahedra that share corners with eight FNa3Pd tetrahedra, corners with two equivalent FNaPd3 trigonal pyramids, edges with two FNa3Pd tetrahedra, and an edgeedge with one FNaPd3 trigonal pyramid. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Pd atoms.
DOI: 10.17188/1692509
title: Materials Data on Nb9IrS20 by Materials Project

description: Nb9IrS20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrS20 sheet oriented in the (0, 1, -1) direction. there are five inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.41–2.56 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.65 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.61 Å. In the fifth Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.63 Å. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are a spread of Ir–S bond distances ranging from 2.42–2.44 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
DOI: 10.17188/1692510
title: Materials Data on Er3TlS6 by Materials Project

description: ErEr2TlS4(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two erbium molecules; four hydrogen sulfide molecules; and one Er2TlS4 sheet oriented in the (0, 0, 1) direction. In the Er2TlS4 sheet, Er3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Er–S bond lengths are 2.40 Å. Tl3+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Tl–S bond lengths are 2.77 Å. S2- is bonded in a linear geometry to one Er3+ and one Tl3+ atom.
DOI: 10.17188/1692511
title: Materials Data on K2RbInF6 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: 10.17188/1692512
title: Materials Data on SrBO3 by Materials Project

description: SrBO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.86 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Sr and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one B atom.
DOI: 10.17188/1692513
title: Materials Data on Ba3AlN3 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: 10.17188/1692515
title: Materials Data on ZrCrO4 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: 10.17188/1692516
title: Materials Data on Dy5Tl3 by Materials Project

description: Dy5Tl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Tl atoms to form distorted corner-sharing DyTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are four shorter (3.14 Å) and two longer (3.61 Å) Dy–Tl bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Dy–Tl bond distances ranging from 3.19–3.34 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten Dy atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to eight Dy and one Tl atom. The Tl–Tl bond length is 3.06 Å.
DOI: 10.17188/1692517
title: Materials Data on Tb3Te by Materials Project

description: Tb3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Te atoms to form distorted TbTb8Te4 cuboctahedra that share corners with twelve equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TbTb8Te4 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with ten equivalent TbTb8Te4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) Tb–Tb bond lengths. All Tb–Te bond lengths are 3.52 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Te atoms. All Tb–Te bond lengths are 3.30 Å. Te is bonded to twelve Tb atoms to form TeTb12 cuboctahedra that share corners with four equivalent TeTb12 cuboctahedra, edges with eight equivalent TeTb12 cuboctahedra, edges with sixteen equivalent TbTb8Te4 cuboctahedra, faces with four equivalent TeTb12 cuboctahedra, and faces with eight equivalent TbTb8Te4 cuboctahedra.
DOI: 10.17188/1692518
title: Materials Data on GeSb2H16C4(S3N)2 by Materials Project

description: GeC4Sb2H16(NS3)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. All Ge–S bond lengths are 2.24 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. N3- is bonded in a tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.07 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.14 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ge4+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ge4+, one Sb3+, and one H1+ atom.
DOI: 10.17188/1692519
title: Materials Data on Rb6Na4Tl13 by Materials Project

description: Rb6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.88 Å) and four longer (4.12 Å) Rb–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.28 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent Rb, two equivalent Na, and one Tl atom.
DOI: 10.17188/1692520
title: Materials Data on P2H19S6N5O2 by Materials Project

description: (NH4)3N2H3(PS3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 25758-77-4 molecules, twelve ammonium molecules, four hydrazinium molecules, and eight water molecules.
DOI: 10.17188/1692521
title: Materials Data on NaScTl2 by Materials Project

description: NaScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaScTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.08 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.96 Å. Tl is bonded in a linear geometry to one Na and one Sc atom.
DOI: 10.17188/1692522
title: Materials Data on Yb4Zn11 by Materials Project

description: Yb4Zn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to eight Zn atoms. There are a spread of Yb–Zn bond distances ranging from 2.82–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Yb atoms. In the second Zn site, Zn is bonded in a distorted hexagonal planar geometry to two equivalent Yb and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.53 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to three equivalent Yb and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.92 Å.
DOI: 10.17188/1692523
title: Materials Data on Sm2Mo2O7 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: 10.17188/1692524
title: Materials Data on In5AgTe8 by Materials Project

description: AgIn5Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ag–Te bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.93 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and corners with six InTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.90 Å) In–Te bond lengths. In the third In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.88 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and corners with six InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.79–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1692526
title: Materials Data on Rb2Mo15Se19 by Materials Project

description: Rb2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.33–3.89 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.56 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to one Rb1+ and three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.40+ atoms.
DOI: 10.17188/1692527
title: Materials Data on Ni(SbO9)2 by Materials Project

description: NiO6(SbO6)2 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of six NiO6 clusters and twelve SbO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In the sixth O site, O is bonded in a single-bond geometry to one Ni atom. In each SbO6 cluster, Sb is bonded in an octahedral geometry to six O atoms. There are three shorter (2.02 Å) and three longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sb atom. In the second O site, O is bonded in a single-bond geometry to one Sb atom.