cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672788
title: Materials Data on Lu2Co12P7 by Materials Project

description: Lu2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.82 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent LuP6 pentagonal pyramids. All Lu–P bond lengths are 2.80 Å. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.22–2.30 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.26 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three LuP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.22–2.28 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one LuP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.23–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.25+ atoms.
DOI: 10.17188/1672791
title: Materials Data on TaRh2 by Materials Project

description: TaRh2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to ten Rh atoms. There are a spread of Ta–Rh bond distances ranging from 2.65–2.87 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ta atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ta atoms.
DOI: 10.17188/1672792
title: Materials Data on Al2Cu11B13 by Materials Project

description: Cu11Al2B13 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.36+ sites. In the first Cu+1.36+ site, Cu+1.36+ is bonded in a 10-coordinate geometry to seven B+1.62- atoms. There are a spread of Cu–B bond distances ranging from 2.11–2.73 Å. In the second Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to four B+1.62- atoms. There are one shorter (2.21 Å) and three longer (2.47 Å) Cu–B bond lengths. In the third Cu+1.36+ site, Cu+1.36+ is bonded in a 1-coordinate geometry to one Cu+1.36+ and two equivalent Al3+ atoms. The Cu–Cu bond length is 2.26 Å. Both Cu–Al bond lengths are 2.35 Å. Al3+ is bonded in a single-bond geometry to three equivalent Cu+1.36+ and one B+1.62- atom. The Al–B bond length is 2.13 Å. There are four inequivalent B+1.62- sites. In the first B+1.62- site, B+1.62- is bonded to one Cu+1.36+ and six B+1.62- atoms to form distorted corner-sharing BCuB6 hexagonal pyramids. There is three shorter (1.73 Å) and three longer (1.90 Å) B–B bond length. In the second B+1.62- site, B+1.62- is bonded in a 9-coordinate geometry to five Cu+1.36+ and four B+1.62- atoms. There is one shorter (1.79 Å) and two longer (2.01 Å) B–B bond length. In the third B+1.62- site, B+1.62- is bonded in a 7-coordinate geometry to three equivalent Cu+1.36+, one Al3+, and three equivalent B+1.62- atoms. In the fourth B+1.62- site, B+1.62- is bonded in a 10-coordinate geometry to four equivalent Cu+1.36+ and six B+1.62- atoms.
DOI: 10.17188/1672793
title: Materials Data on HfNbB4 by Materials Project

description: HfNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent B+1.50- atoms to form HfB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.50 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.47 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Hf4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.81 Å.
DOI: 10.17188/1672794
title: Materials Data on Ba3FeRu2O9 by Materials Project

description: Ba3FeRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.84–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are nine shorter (2.91 Å) and three longer (2.99 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ru–O bond lengths. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ru–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.99 Å) and three longer (2.11 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru+4.50+, and one Fe3+ atom to form a mixture of distorted corner and face-sharing OBa4FeRu octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ru+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru+4.50+, and one Fe3+ atom.
DOI: 10.17188/1672795
title: Materials Data on VBC 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: 10.17188/1672796
title: Materials Data on Mg6GaSb by Materials Project

description: Mg6GaSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ga2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. There are one shorter (3.04 Å) and one longer (3.27 Å) Mg–Ga bond lengths. Both Mg–Sb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ga, and two equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Ga2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.20 Å. Both Mg–Ga bond lengths are 3.12 Å. There are one shorter (3.15 Å) and one longer (3.16 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.08 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Sb atoms. Both Ga–Sb bond lengths are 3.34 Å. Sb is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms.
DOI: 10.17188/1672798
title: Materials Data on PuMoC2 by Materials Project

description: PuMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.42–2.54 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.10–2.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.
DOI: 10.17188/1672799
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1672801
title: Materials Data on MgVFe(P2O7)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: 10.17188/1672802
title: Materials Data on CaLaFeNiO6 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: 10.17188/1672803
title: Materials Data on LiFe(MoO4)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: 10.17188/1672804
title: Materials Data on Eu5Ga9 by Materials Project

description: Eu5Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.11–3.42 Å. In the second Eu site, Eu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.14–3.41 Å. In the third Eu site, Eu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.36 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.77 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Eu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Eu and four Ga atoms.
DOI: 10.17188/1672805
title: Materials Data on UH16C4(NO3)2 by Materials Project

description: UC4H16(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two UC4H16(NO3)2 clusters. U4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.50- site, C+0.50- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to two C+0.50- and one O2- atom. The N–O bond length is 1.41 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U4+, one N3-, and one H1+ atom.
DOI: 10.17188/1672806
title: Materials Data on Zr2SiSe2 by Materials Project

description: Zr2SiSe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Zr2SiSe2 cluster. Zr4+ is bonded in a linear geometry to one Si4- and one Se2- atom. The Zr–Si bond length is 2.73 Å. The Zr–Se bond length is 2.58 Å. Si4- is bonded in a linear geometry to two equivalent Zr4+ atoms. Se2- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1672808
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.06 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.96 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.87 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.91 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.
DOI: 10.17188/1672809
title: Materials Data on Li2Mn3NiO8 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: 10.17188/1672810
title: Materials Data on TeC2S2(N2Cl)2 by Materials Project

description: C2TeS2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 207737-98-2 molecules. C4+ is bonded in a 3-coordinate geometry to two N+1.50- and one S2- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.86 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.67 Å. Both Te–Cl bond lengths are 2.47 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.
DOI: 10.17188/1672812
title: Materials Data on V2O3F 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: 10.17188/1672813
title: Materials Data on TbTmIr2 by Materials Project

description: TmTbIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tm–Ir bond lengths are 2.96 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Tb–Ir bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Tb atoms.
DOI: 10.17188/1672814
title: Materials Data on CoH8S2(NO2)4 by Materials Project

description: Co(SO4)2(NH2)4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonia molecules and one Co(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Co(SO4)2 ribbon, Co2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.