cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707317
title: Materials Data on MnCoO3 by Materials Project

description: CoMnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with eight equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Co–O bond distances ranging from 1.92–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Co4+ atom. In the second O2- site, O2- is bonded to one Mn2+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OMnCo3 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mn2+ and two equivalent Co4+ atoms.
DOI: 10.17188/1707321
title: Materials Data on Rb2O2 by Materials Project

description: Rb2O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven equivalent O atoms. There are six shorter (2.94 Å) and one longer (3.08 Å) Rb–O bond lengths. O is bonded to seven equivalent Rb atoms to form a mixture of distorted edge, face, and corner-sharing ORb7 pentagonal bipyramids.
DOI: 10.17188/1707322
title: Materials Data on LiCdHg2 by Materials Project

description: LiHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.03 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.03 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1707323
title: Materials Data on NdCu5Sn by Materials Project

description: NdCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Nd–Cu bond distances ranging from 2.95–3.40 Å. There are two shorter (3.33 Å) and two longer (3.44 Å) Nd–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.62 Å. Both Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to three equivalent Nd, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuNd3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.56 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Nd, six Cu, and one Sn atom. The Cu–Cu bond length is 3.10 Å. The Cu–Sn bond length is 2.82 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Nd, five Cu, and three equivalent Sn atoms. There are one shorter (2.69 Å) and two longer (3.07 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Nd and ten Cu atoms.
DOI: 10.17188/1707324
title: Materials Data on Dy2TiSi2 by Materials Project

description: Dy2TiSi2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Dy2TiSi2 cluster. Dy3+ is bonded in a single-bond geometry to one Si4- atom. The Dy–Si bond length is 2.83 Å. Ti2+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Ti–Si bond lengths are 2.46 Å. Si4- is bonded in a linear geometry to one Dy3+ and one Ti2+ atom.
DOI: 10.17188/1707325
title: Materials Data on EuV2BiO8 by Materials Project

description: EuV2BiO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.53 Å) Eu–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.52 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+, one V5+, and one Bi3+ atom.
DOI: 10.17188/1707326
title: Materials Data on B by Materials Project

description: B crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three boron molecules and one B framework. In the B framework, there are fourteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.83 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.63–1.82 Å. In the third B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.75–1.96 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and two longer (1.78 Å) B–B bond length. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.72–1.76 Å. In the sixth B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.70 Å) and one longer (1.96 Å) B–B bond length. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.84 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to eight B atoms. Both B–B bond lengths are 1.87 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is three shorter (1.83 Å) and two longer (1.94 Å) B–B bond length. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.90 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.83–2.01 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to eight B atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the thirteenth B site, B is bonded in a 8-coordinate geometry to eight B atoms. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. Both B–B bond lengths are 1.78 Å.
DOI: 10.17188/1707327
title: Materials Data on Ho6Mn(GeS7)2 by Materials Project

description: Ho6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.26 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.35 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.53 Å) and three longer (2.59 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Mn2+ atom.
DOI: 10.17188/1707328
title: Materials Data on CaHg2Pb by Materials Project

description: CaHg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaHg2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.09 Å. Hg is bonded in a linear geometry to one Ca and one Pb atom. The Hg–Pb bond length is 2.94 Å. Pb is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1707329
title: Materials Data on EuTlS2O9 by Materials Project

description: EuTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.56 Å. Tl3+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.74 Å) and one longer (2.95 Å) Tl–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Eu3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+, one Tl3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one S6+ atom.
DOI: 10.17188/1707330
title: Materials Data on Cs2NaTaBr6 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: 10.17188/1707331
title: Materials Data on Sr2PdPt by Materials Project

description: Sr2PtPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Pd atoms. All Sr–Pt bond lengths are 3.21 Å. All Sr–Pd bond lengths are 3.21 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1707332
title: Materials Data on AlInSb2 by Materials Project

description: InAlSb2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In3+ is bonded to four equivalent Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra and corners with eight equivalent AlSb4 tetrahedra. All In–Sb bond lengths are 2.85 Å. Al3+ is bonded to four equivalent Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent AlSb4 tetrahedra and corners with eight equivalent InSb4 tetrahedra. All Al–Sb bond lengths are 2.72 Å. Sb3- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2In2 tetrahedra.
DOI: 10.17188/1707333
title: Materials Data on B4OsW by Materials Project

description: WOsB4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W2+ is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.26 Å) and six longer (2.31 Å) W–B bond lengths. Os2- is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.21 Å) and six longer (2.28 Å) Os–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent W2+, one Os2-, and three equivalent B atoms. All B–B bond lengths are 1.83 Å. In the second B site, B is bonded in a 7-coordinate geometry to one W2+, three equivalent Os2-, and three equivalent B atoms.
DOI: 10.17188/1707335
title: Materials Data on Li2Sn(HO)6 by Materials Project

description: Li2Sn(OH)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. There are three 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 one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one H1+ atom.
DOI: 10.17188/1707336
title: Materials Data on Cs2GdAgCl6 by Materials Project

description: Cs2GdAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent GdCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.68 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Gd3+, and one Ag1+ atom.
DOI: 10.17188/1707338
title: Materials Data on MnH4S2O9 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: 10.17188/1707339
title: Materials Data on La2Si3Ni by Materials Project

description: La2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing LaSi9Ni3 cuboctahedra. All La–Ni bond lengths are 3.15 Å. There are three shorter (3.15 Å) and six longer (3.27 Å) La–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Ni–Si bond lengths are 2.37 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms.
DOI: 10.17188/1707341
title: Materials Data on Ba2NdCu2HgO7 by Materials Project

description: Ba2NdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.48 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.62 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.76 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eight OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707342
title: Materials Data on RbAuF3 by Materials Project

description: RbAuF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent AuF6 octahedra. All Rb–F bond lengths are 3.19 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.26 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Au2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1707343
title: Materials Data on Ho3Si13Os4 by Materials Project

description: Ho3Os4Si13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to four equivalent Os+1.25- and twelve equivalent Si+0.31- atoms. All Ho–Os bond lengths are 3.11 Å. There are eight shorter (3.16 Å) and four longer (3.20 Å) Ho–Si bond lengths. Os+1.25- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and six equivalent Si+0.31- atoms. All Os–Si bond lengths are 2.43 Å. There are two inequivalent Si+0.31- sites. In the first Si+0.31- site, Si+0.31- is bonded in a 2-coordinate geometry to three equivalent Ho3+, two equivalent Os+1.25-, and one Si+0.31- atom. The Si–Si bond length is 2.75 Å. In the second Si+0.31- site, Si+0.31- is bonded in a cuboctahedral geometry to twelve equivalent Si+0.31- atoms.
DOI: 10.17188/1707344
title: Materials Data on In3SbTe4 by Materials Project

description: In3Te4Sb crystallizes in the tetragonal I422 space group. The structure is three-dimensional and consists of two antimony molecules and one In3Te4 framework. In the In3Te4 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All In–Te bond lengths are 3.53 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.89 Å. Te2- is bonded in a 2-coordinate geometry to four In3+ atoms.
DOI: 10.17188/1707345
title: Materials Data on In2Cu3(SeO3)6 by Materials Project

description: Cu3In2(SeO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.30 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.78 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one In3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one In3+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom.