cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318125
title: Materials Data on Ca11(FeN5)2 by Materials Project

description: Ca11(FeN5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.27–2.89 Å. In the third Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.71 Å. In the fifth Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five N+2.80- atoms. There are a spread of Ca–N bond distances ranging from 2.30–3.03 Å. In the seventh Ca2+ site, Ca2+ is bonded to five N+2.80- atoms to form a mixture of distorted corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Fe–N bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three N+2.80- atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Fe–N bond length. There are six inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the second N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the third N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to five Ca2+ and one Fe3+ atom. In the fourth N+2.80- site, N+2.80- is bonded in a 1-coordinate geometry to six Ca2+ and one Fe3+ atom. In the fifth N+2.80- site, N+2.80- is bonded to six Ca2+ atoms to form edge-sharing NCa6 octahedra. In the sixth N+2.80- site, N+2.80- is bonded to five Ca2+ atoms to form a mixture of corner and edge-sharing NCa5 trigonal bipyramids.
DOI: 10.17188/1318126
title: Materials Data on Al(CuO2)3 by Materials Project

description: Al(CuO2)2CuO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two copper(ii) hydroxide molecules and one Al(CuO2)2 sheet oriented in the (0, 0, 1) direction. In the Al(CuO2)2 sheet, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.74 Å) and one longer (1.78 Å) Cu–O bond length. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.90 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one Al3+ atom.
DOI: 10.17188/1318127
title: Materials Data on SrCuBiO4 by Materials Project

description: SrCuBiO4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four SrCuBiO4 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.01 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. Bi5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing BiO5 square pyramids. There are one shorter (2.06 Å) and four longer (2.54 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and four equivalent Bi5+ atoms to form OSrBi4 square pyramids that share corners with four equivalent OSrBi4 square pyramids, corners with four equivalent OSr2Cu2 trigonal pyramids, and edges with four equivalent OSrBi4 square pyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu1+ atoms to form distorted OSr2Cu2 trigonal pyramids that share corners with two equivalent OSrBi4 square pyramids, corners with four equivalent OSr2Cu2 trigonal pyramids, and edges with four equivalent OSr2Cu2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Bi5+ atom.
DOI: 10.17188/1318128
title: Materials Data on AgN by Materials Project

description: NAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ag–N bond lengths are 2.49 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ag3+ atoms.
DOI: 10.17188/1318129
title: Materials Data on YTiO3 by Materials Project

description: YTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Y–O bond lengths are 2.75 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1318130
title: Materials Data on BaTi4AlO7 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: 10.17188/1318131
title: Materials Data on La2ZnMoO6 by Materials Project

description: La2MoZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Mo–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zn–O bond lengths are 2.12 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mo4+, and one Zn2+ atom.
DOI: 10.17188/1318132
title: Materials Data on Ba2Cr3O8 (SG:123) 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: 10.17188/1318133
title: Materials Data on WO2 by Materials Project

description: WO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two tungsten;dihydrate molecules. W4+ is bonded in a linear geometry to two equivalent O2- atoms. Both W–O bond lengths are 1.80 Å. O2- is bonded in a single-bond geometry to one W4+ atom.
DOI: 10.17188/1318134
title: Materials Data on AlVO3 by Materials Project

description: AlVO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.94 Å) V–O bond length. Al3+ is bonded to twelve O2- atoms to form distorted AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.68 Å) and eight longer (2.71 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1318135
title: Materials Data on AlFeO3 by Materials Project

description: FeAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.90 Å. Al3+ is bonded to twelve equivalent O2- atoms to form distorted AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Al–O bond lengths are 2.69 Å. O2- is bonded in a linear geometry to two equivalent Fe3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1318136
title: Materials Data on AlCoO3 by Materials Project

description: CoAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.85 Å) Co–O bond length. Al3+ is bonded to twelve O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.62 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1318137
title: Materials Data on YFeO3 by Materials Project

description: YFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Y–O bond lengths are 2.75 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1318138
title: Materials Data on BaAlCu4O7 (SG:186) 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: 10.17188/1318139
title: Materials Data on SbN by Materials Project

description: SbN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sb3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Sb–N bond lengths are 2.66 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Sb3+ atoms.
DOI: 10.17188/1318140
title: Materials Data on CoS2 by Materials Project

description: CoS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CoS2 sheets oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.25 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1318141
title: Materials Data on FeS2 by Materials Project

description: FeS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three FeS2 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.28 Å. S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1318142
title: Materials Data on BiN by Materials Project

description: BiN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Bi–N bond lengths are 2.75 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1318143
title: Materials Data on TiS2 (SG:166) 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: 10.17188/1318144
title: Materials Data on VS2 by Materials Project

description: VS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three VS2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.36 Å. S2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms.
DOI: 10.17188/1318145
title: Materials Data on CoS2 by Materials Project

description: CoS2 is trigonal omega-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.24 Å. In the second Co4+ site, Co4+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Co4+ atoms.
DOI: 10.17188/1318146
title: Materials Data on Zn(FeS2)2 by Materials Project

description: ZnFe2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SZnFe3 tetrahedra.
DOI: 10.17188/1318147
title: Materials Data on Mn2ZnS4 (SG:227) 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: 10.17188/1318148
title: Materials Data on Ti2ZnS4 by Materials Project

description: Ti2ZnS4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Zn–S bond lengths are 2.32 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Zn2+ atom.
DOI: 10.17188/1318149
title: Materials Data on Ca2CoN2 by Materials Project

description: Ca2CoN2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.46 Å. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. N3- is bonded to four equivalent Ca2+ and one Co2+ atom to form a mixture of edge and corner-sharing NCa4Co trigonal bipyramids.
DOI: 10.17188/1318150
title: Materials Data on Ca(CrS2)2 by Materials Project

description: Ca(CrS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.
DOI: 10.17188/1318151
title: Materials Data on Ca(FeS2)2 by Materials Project

description: Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. All Ca–S bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent FeS6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.
DOI: 10.17188/1318152
title: Materials Data on Ca(TiS2)2 by Materials Project

description: Ca(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.
DOI: 10.17188/1318153
title: Materials Data on Zn(CrS2)2 (SG:227) 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: 10.17188/1318154
title: Materials Data on Ca(VS2)2 by Materials Project

description: Ca(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. All Ca–S bond lengths are 2.64 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent VS6 octahedra. There are four shorter (2.47 Å) and two longer (2.50 Å) V–S bond lengths. S2- is bonded to one Ca2+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SCaV3 tetrahedra.
DOI: 10.17188/1318155
title: Materials Data on Mg(CrS2)4 by Materials Project

description: Mg(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.39 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1318156
title: Materials Data on Mg(CoS2)4 by Materials Project

description: Mg(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–S bond lengths are 2.52 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Co–S bond lengths are 2.26 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.25 Å) and two longer (2.26 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.