cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729933
title: Materials Data on SrNdVO4 by Materials Project

description: SrNdVO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.79 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.78 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent V3+ atoms to form distorted OSr2Nd2V2 octahedra that share corners with fourteen OSrNd4V octahedra, edges with two equivalent OSr2Nd2V2 octahedra, and faces with eight OSrNd4V octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one V3+ atom to form distorted OSrNd4V octahedra that share corners with seventeen OSrNd4V octahedra, edges with eight OSrNd4V octahedra, and faces with four equivalent OSr2Nd2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one V3+ atom to form distorted OSr4NdV octahedra that share corners with seventeen OSrNd4V octahedra, edges with eight OSrNd4V octahedra, and faces with four equivalent OSr2Nd2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1729934
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.91–3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are four shorter (2.98 Å) and two longer (3.16 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Ga atoms. There are one shorter (2.88 Å) and four longer (2.97 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Mg and four Ga atoms. There are two shorter (2.90 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Mg and three Ga atoms. The Ga–Ga bond length is 2.80 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Mg and three Ga atoms.
DOI: 10.17188/1729936
title: Materials Data on RbNb3(TeO6)2 by Materials Project

description: RbNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.30 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1729937
title: Materials Data on Al2Cu3(SiO4)3 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: 10.17188/1729938
title: Materials Data on BaGe4O9 by Materials Project

description: BaGe4O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.28 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.77 Å) and two longer (1.81 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms.
DOI: 10.17188/1729939
title: Materials Data on Tb2ZnCuSi2 by Materials Project

description: Tb2CuZnSi2 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Cu, four equivalent Zn, and six Si atoms to form a mixture of face and edge-sharing TbZn4Cu2Si6 cuboctahedra. Both Tb–Cu bond lengths are 3.08 Å. All Tb–Zn bond lengths are 3.11 Å. There are four shorter (3.11 Å) and two longer (3.16 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded to four equivalent Cu, two equivalent Zn, and six Si atoms to form a mixture of face and edge-sharing TbZn2Cu4Si6 cuboctahedra. All Tb–Cu bond lengths are 3.10 Å. Both Tb–Zn bond lengths are 3.13 Å. There are two shorter (3.06 Å) and four longer (3.10 Å) Tb–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–Si bond lengths. Zn is bonded in a distorted trigonal planar geometry to six Tb and three Si atoms. All Zn–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six Tb, two equivalent Cu, and one Zn atom. In the second Si site, Si is bonded in a 2-coordinate geometry to six Tb, one Cu, and two equivalent Zn atoms.
DOI: 10.17188/1729940
title: Materials Data on Ti3FeSn2(PO4)6 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: 10.17188/1729941
title: Materials Data on Fe2CoSi by Materials Project

description: Fe2CoSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Si atoms. All Fe–Co bond lengths are 2.42 Å. All Fe–Si bond lengths are 2.42 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1729942
title: Materials Data on V3(O2F)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: 10.17188/1729943
title: Materials Data on La2NiIrO6 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: 10.17188/1729944
title: Materials Data on Li2Fe2Si4O11 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: 10.17188/1729945
title: Materials Data on KNa4Cl5 by Materials Project

description: KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six NaCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with ten NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (3.05 Å) and four longer (3.06 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share a cornercorner with one KCl6 octahedra, corners with five NaCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with ten NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Na–Cl bond distances ranging from 2.80–2.94 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four NaCl6 octahedra, edges with three equivalent KCl6 octahedra, and edges with nine NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Na–Cl bond distances ranging from 2.80–2.97 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and five Na1+ atoms to form a mixture of edge and corner-sharing ClKNa5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and four Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.
DOI: 10.17188/1729946
title: Materials Data on K2NaMoBr6 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: 10.17188/1729948
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Keatite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 trigonal pyramids. There are one shorter (2.71 Å) and three longer (2.73 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1729949
title: Materials Data on MgTaN2 by Materials Project

description: MgTaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six N3- atoms to form MgN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with four equivalent MgN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Mg–N bond lengths. Ta4+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.19 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and four equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Mg2+ and two equivalent Ta4+ atoms to form NMg4Ta2 octahedra that share corners with six equivalent NMg4Ta2 octahedra and edges with twelve NMg2Ta4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729950
title: Materials Data on Ti2Cr4Si5 by Materials Project

description: Ti2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.51 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.37–2.70 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Cr2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ti2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Ti2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.37 Å) and two longer (2.68 Å) Si–Si bond lengths.
DOI: 10.17188/1729951
title: Materials Data on CaLa2MnO6 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: 10.17188/1729952
title: Materials Data on NaCe(CO3)2 by Materials Project

description: NaCe(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.68 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom.
DOI: 10.17188/1729953
title: Materials Data on Ho2BiO2 by Materials Project

description: Ho2BiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Ho–Bi bond lengths are 3.57 Å. All Ho–O bond lengths are 2.22 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. O is bonded to four equivalent Ho atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1729954
title: Materials Data on Th4SiGe by Materials Project

description: Th4GeSi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to two equivalent Ge and two equivalent Si atoms. Both Th–Ge bond lengths are 3.15 Å. Both Th–Si bond lengths are 3.15 Å. Ge is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Si atoms. Both Ge–Si bond lengths are 3.02 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Ge atoms.
DOI: 10.17188/1729955
title: Materials Data on CeZn2Ni by Materials Project

description: CeNiZn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Ni and eight equivalent Zn atoms to form distorted CeZn8Ni4 cuboctahedra that share corners with twelve equivalent CeZn8Ni4 cuboctahedra, edges with sixteen equivalent ZnCe4Zn4Ni4 cuboctahedra, faces with six equivalent CeZn8Ni4 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Ni4 cuboctahedra. All Ce–Ni bond lengths are 2.73 Å. All Ce–Zn bond lengths are 3.13 Å. Ni is bonded in a square co-planar geometry to four equivalent Ce and eight equivalent Zn atoms. All Ni–Zn bond lengths are 3.13 Å. Zn is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Zn atoms to form ZnCe4Zn4Ni4 cuboctahedra that share corners with twelve equivalent ZnCe4Zn4Ni4 cuboctahedra, edges with eight equivalent CeZn8Ni4 cuboctahedra, edges with eight equivalent ZnCe4Zn4Ni4 cuboctahedra, faces with four equivalent CeZn8Ni4 cuboctahedra, and faces with ten equivalent ZnCe4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å.
DOI: 10.17188/1729956
title: Materials Data on Ti(C2N3)3 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: 10.17188/1729957
title: Materials Data on CdH4CS2(NO3)2 by Materials Project

description: CdCH4S2(NO3)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CdCH4S2(NO3)2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four O2- atoms. There are one shorter (2.70 Å) and one longer (2.71 Å) Cd–S bond lengths. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3+ and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one C4+ atom. 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 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S2- atom.