cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653006
title: Materials Data on ThSnRh by Materials Project

description: ThRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.09 Å) and one longer (3.12 Å) Th–Rh bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Th–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.82 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.89 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Th and four Rh atoms.
DOI: 10.17188/1653007
title: Materials Data on K(FeSb3)4 by Materials Project

description: KFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Sb1- atoms to form KSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All K–Sb bond lengths are 3.45 Å. Fe+2.75+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent KSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.58 Å. Sb1- is bonded in a 2-coordinate geometry to one K1+, two equivalent Fe+2.75+, and two equivalent Sb1- atoms. There are one shorter (2.99 Å) and one longer (3.02 Å) Sb–Sb bond lengths.
DOI: 10.17188/1653008
title: Materials Data on CdCu2Sn3S8 by Materials Project

description: Cu2CdSn3S8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CdS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Cu–S bond distances ranging from 2.31–2.43 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are two shorter (2.66 Å) and four longer (2.67 Å) Cd–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.67 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+, one Cd2+, and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms.
DOI: 10.17188/1653009
title: Materials Data on TiFeP by Materials Project

description: FeTiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five P atoms. There are two shorter (2.69 Å) and four longer (2.82 Å) Ti–Fe bond lengths. There are one shorter (2.51 Å) and four longer (2.53 Å) Ti–P bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Ti and four P atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Fe–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.
DOI: 10.17188/1653010
title: Materials Data on Ca4Ni by Materials Project

description: Ca4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ca4Ni clusters. Ca is bonded in a single-bond geometry to one Ni atom. The Ca–Ni bond length is 2.59 Å. Ni is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1653011
title: Materials Data on Ca3Ni3N5 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: 10.17188/1653012
title: Materials Data on Zr5GaPb3 by Materials Project

description: Zr5GaPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ga and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGa2Pb5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Pb bond distances ranging from 3.03–3.20 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1653014
title: Materials Data on Ga2CuAgSe4 by Materials Project

description: AgCuGa2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.63 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form corner-sharing SeGa2CuAg tetrahedra.
DOI: 10.17188/1653017
title: Materials Data on Tm2CuRh by Materials Project

description: Tm2RhCu 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 four equivalent Rh and four equivalent Cu atoms. All Tm–Rh bond lengths are 2.94 Å. All Tm–Cu bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1653018
title: Materials Data on LaMn2BiO6 by Materials Project

description: LaMn2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Mn3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra.
DOI: 10.17188/1653019
title: Materials Data on AgMoPO6 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: 10.17188/1653021
title: Materials Data on Tl2P4Pd3O14 by Materials Project

description: Pd3Tl2P4O14 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.33 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pd2+, two equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1653023
title: Materials Data on VAg3HgO4 by Materials Project

description: VAg3HgO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V3+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.43 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.49 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the second O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the third O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the fourth O2- site, O2- is bonded to one V3+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.
DOI: 10.17188/1653024
title: Materials Data on In2CuAgTe4 by Materials Project

description: AgCuIn2Te4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.80 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing TeIn2CuAg tetrahedra.
DOI: 10.17188/1653025
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two cyanide nitrogen molecules. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.36 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1653026
title: Materials Data on RbMg14Ti by Materials Project

description: RbMg14Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgRb2Mg10 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgRb2Mg10 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.41 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.33 Å. Both Mg–Ti bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Ti2 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with sixteen MgRb2Mg10 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. In the third Mg site, Mg is bonded to one Rb, ten Mg, and one Ti atom to form distorted MgRbMg10Ti cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent RbMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, a faceface with one RbMg12 cuboctahedra, a faceface with one TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.33 Å. The Mg–Ti bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent RbMg12 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgRb2Mg10 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.
DOI: 10.17188/1653028
title: Materials Data on CsRb2TlF6 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: 10.17188/1653030
title: Materials Data on Li3Fe2(SiO4)2 by Materials Project

description: Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra.
DOI: 10.17188/1653031
title: Materials Data on Ba3Y by Materials Project

description: Ba3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Y atoms to form distorted BaBa8Y4 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with fourteen equivalent BaBa8Y4 cuboctahedra, edges with six equivalent YBa12 cuboctahedra, edges with twelve equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Y4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.08–4.36 Å. There are two shorter (4.11 Å) and two longer (4.22 Å) Ba–Y bond lengths. Y is bonded to twelve equivalent Ba atoms to form YBa12 cuboctahedra that share corners with six equivalent YBa12 cuboctahedra, corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eighteen equivalent BaBa8Y4 cuboctahedra, faces with eight equivalent YBa12 cuboctahedra, and faces with twelve equivalent BaBa8Y4 cuboctahedra.
DOI: 10.17188/1653032
title: Materials Data on W2N3 by Materials Project

description: W2N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two W2N3 sheets oriented in the (0, 0, 1) direction. W+4.50+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.02 Å) and three longer (2.24 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent W+4.50+ atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W+4.50+ atoms.
DOI: 10.17188/1653033
title: Materials Data on Co3Se4(ClO5)2 by Materials Project

description: Co3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing CoCl2O4 octahedra. All Co–O bond lengths are 2.11 Å. Both Co–Cl bond lengths are 2.43 Å. In the second Co2+ site, Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CoCl2O4 octahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.51 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Co2+ atoms.