cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667267
title: Materials Data on ZrNbAl6 by Materials Project

description: ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Zr–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.91 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2Nb2Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlZr2Nb2Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlNb4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1667268
title: Materials Data on U2Si3Ni by Materials Project

description: U2NiSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are four shorter (3.00 Å) and six longer (3.03 Å) U–Si bond lengths. In the second U5+ site, U5+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.95–2.99 Å. Ni2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.34 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, two equivalent Ni2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+, one Ni2+, and two equivalent Si4- atoms.
DOI: 10.17188/1667269
title: Materials Data on K2C by Materials Project

description: CK2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent C2- atoms to form a mixture of corner and edge-sharing KC4 tetrahedra. All K–C bond lengths are 3.12 Å. C2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1667270
title: Materials Data on Sr3FeCo(ClO2)2 by Materials Project

description: Sr3FeCo(O2Cl)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.08 Å) and one longer (3.25 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.14 Å) and one longer (3.41 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Sr–O bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.05 Å. The Fe–Cl bond length is 2.98 Å. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.05 Å. The Co–Cl bond length is 2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr4Co2 octahedra, edges with three OSr4Co2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–65°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Sr2+ and one Co2+ atom.
DOI: 10.17188/1667271
title: Materials Data on BeCdPt2 by Materials Project

description: BePt2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2Cd ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.03 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Cd2+ atom. The Pt–Cd bond length is 2.69 Å. Cd2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1667272
title: Materials Data on ScPb3 by Materials Project

description: ScPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing ScPb12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.57 Å) Sc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.21 Å. In the second Pb site, Pb is bonded in a square co-planar geometry to four equivalent Sc atoms.
DOI: 10.17188/1667273
title: Materials Data on Li3Cr2(PO4)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: 10.17188/1667274
title: Materials Data on LiMgSn2 by Materials Project

description: LiMgSn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgSn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sn atoms. Both Li–Sn bond lengths are 2.75 Å. Mg is bonded in a linear geometry to two equivalent Sn atoms. Both Mg–Sn bond lengths are 2.78 Å. Sn is bonded in a linear geometry to one Li and one Mg atom.
DOI: 10.17188/1667275
title: Materials Data on K5FeO4 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: 10.17188/1667276
title: Materials Data on RbC3S2(O2F3)2 by Materials Project

description: RbCS2O4F3CCF3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules; eight methane molecules; and two RbCS2O4F3 sheets oriented in the (1, 0, 0) direction. In each RbCS2O4F3 sheet, Rb1+ is bonded in a 7-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. The Rb–F bond length is 3.38 Å. C+3.67+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are two inequivalent S1+ sites. In the first S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C+3.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom.
DOI: 10.17188/1667277
title: Materials Data on TaV2Re by Materials Project

description: TaV2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaV2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent V atoms. Both Ta–V bond lengths are 2.26 Å. V is bonded in a linear geometry to one Ta and one Re atom. The V–Re bond length is 2.21 Å. Re is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1667278
title: Materials Data on LiGd(WO4)2 by Materials Project

description: LiGd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.
DOI: 10.17188/1667279
title: Materials Data on Mn7O7F 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: 10.17188/1667280
title: Materials Data on LiV3OF11 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: 10.17188/1667281
title: Materials Data on WOF4 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: 10.17188/1667282
title: Materials Data on Li2CrF6 by Materials Project

description: Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Cr–F bond distances ranging from 1.85–1.87 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.
DOI: 10.17188/1667283
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.89–3.18 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are two shorter (2.91 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.24 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–2.98 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. There are two shorter (2.57 Å) and two longer (2.84 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 11-coordinate geometry to nine Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.66 Å. In the fourth Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1667284
title: Materials Data on Co5SbO12 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: 10.17188/1667285
title: Materials Data on Li2V3P5O18 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: 10.17188/1667286
title: Materials Data on CaPr3 by Materials Project

description: CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Pr atoms to form CaPr12 cuboctahedra that share corners with six equivalent CaPr12 cuboctahedra, corners with twelve PrCa4Pr8 cuboctahedra, edges with eighteen PrCa4Pr8 cuboctahedra, faces with eight equivalent CaPr12 cuboctahedra, and faces with twelve PrCa4Pr8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.77 Å) Ca–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–3.81 Å. In the second Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. Both Pr–Pr bond lengths are 3.72 Å.
DOI: 10.17188/1667288
title: Materials Data on Sr2Pr2PtO6 by Materials Project

description: Sr2Pr2PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent PtO6 octahedra, corners with nine equivalent PrO6 octahedra, edges with three equivalent SrO6 octahedra, a faceface with one PrO6 octahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.53 Å) and three longer (2.59 Å) Sr–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form distorted PrO6 octahedra that share corners with nine equivalent SrO6 octahedra, edges with three equivalent PrO6 octahedra, edges with three equivalent PtO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are three shorter (2.37 Å) and three longer (2.57 Å) Pr–O bond lengths. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent PrO6 octahedra, and faces with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Pt–O bond lengths are 2.39 Å. O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and one Pt2+ atom to form a mixture of distorted edge and corner-sharing OSr2Pr2Pt trigonal bipyramids.
DOI: 10.17188/1667289
title: Materials Data on In4CuAg3Te8 by Materials Project

description: Ag3CuIn4Te8 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent CuTe4 tetrahedra, and corners with eight InTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.78 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 2.65 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with four InTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. In the third 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 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing TeIn2CuAg tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.
DOI: 10.17188/1667290
title: Materials Data on ZrW2 by Materials Project

description: ZrW2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four ZrW2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a 4-coordinate geometry to four equivalent W atoms. All Zr–W bond lengths are 2.93 Å. W is bonded in a 10-coordinate geometry to two equivalent Zr atoms.
DOI: 10.17188/1667291
title: Materials Data on CuH38C12(S4O7)2 by Materials Project

description: Cu(SO)6(CH3)12(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one Cu(SO)6 cluster. In the Cu(SO)6 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom.