cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298350
title: Materials Data on Ti3Bi2(PO4)6 by Materials Project

description: Ti3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.85 Å) and three longer (2.23 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.78 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.62 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1298351
title: Materials Data on Ho2B4O9 by Materials Project

description: Ho2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.66 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.63 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ho3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ho3+ and two B3+ atoms.
DOI: 10.17188/1298352
title: Materials Data on DyNbO4 by Materials Project

description: DyNbO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.56 Å) Dy–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.87 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and one Nb5+ atom.
DOI: 10.17188/1298353
title: Materials Data on Sr2HfO4 by Materials Project

description: Sr2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 2.42–2.92 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form distorted OSr5Hf octahedra that share corners with seventeen OSr5Hf octahedra, edges with eight equivalent OSr5Hf octahedra, and faces with four equivalent OSr4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Hf4+ atoms to form distorted OSr4Hf2 octahedra that share corners with fourteen OSr5Hf octahedra, edges with two equivalent OSr4Hf2 octahedra, and faces with eight OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1298354
title: Materials Data on BaSO3 by Materials Project

description: BaSO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.01 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S4+ atom.
DOI: 10.17188/1298355
title: Materials Data on LaAgO3 by Materials Project

description: LaAgO3 is Marcasite-derived structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.37 Å) and three longer (2.73 Å) La–O bond lengths. Ag3+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Ag–O bond lengths are 2.15 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1298356
title: Materials Data on Ce2TiO5 by Materials Project

description: Ce2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with two equivalent CeO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five CeO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.37–2.51 Å. In the second Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share corners with two equivalent CeO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven CeO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.39–2.44 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four CeO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four CeO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Ce3+ and one Ti4+ atom to form distorted OCe3Ti tetrahedra that share corners with eight OCe4 tetrahedra and edges with three OCe3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Ce3+ and one Ti4+ atom to form OCe3Ti tetrahedra that share corners with eight OCe4 tetrahedra and edges with two equivalent OCe3Ti tetrahedra.
DOI: 10.17188/1298357
title: Materials Data on LaBiO3 by Materials Project

description: LaBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.39 Å) and three longer (2.52 Å) La–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.31 Å) and three longer (2.53 Å) Bi–O bond lengths. O2- is bonded to two equivalent La3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 trigonal pyramids.
DOI: 10.17188/1298358
title: Materials Data on Cs3NO4 by Materials Project

description: Cs3NO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.48 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. All N–O bond lengths are 1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom.
DOI: 10.17188/1298359
title: Materials Data on Dy2TeO6 by Materials Project

description: Dy2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.60 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Dy–O bond distances ranging from 2.29–2.47 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Dy3+ and one Te6+ atom to form distorted corner-sharing ODy3Te tetrahedra.
DOI: 10.17188/1298360
title: Materials Data on BiB2O5 by Materials Project

description: B2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. Bi is bonded to eight O atoms to form distorted edge-sharing BiO8 hexagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.60 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and two equivalent Bi atoms. In the second O site, O is bonded in a distorted single-bond geometry to one B and two equivalent Bi atoms. In the third O site, O is bonded in a distorted single-bond geometry to one B and two equivalent Bi atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one B and two equivalent Bi atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms.
DOI: 10.17188/1298361
title: Materials Data on Mg(IO3)2 by Materials Project

description: Mg(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mg(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1298362
title: Materials Data on Dy2SiO5 by Materials Project

description: Dy2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1298363
title: Materials Data on LiNi2(PO4)2 (SG:7) 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: 10.17188/1298365
title: Materials Data on LiFe2(PO4)2 (SG:1) 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: 10.17188/1298367
title: Materials Data on La11Mn12O36 (SG:5) 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: 10.17188/1298370
title: Materials Data on DyYO3 by Materials Project

description: DyYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Dy3+ is bonded to five O2- atoms to form corner-sharing DyO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form ODyY3 tetrahedra that share corners with twelve ODy3Y tetrahedra, edges with three equivalent ODyY3 tetrahedra, and edges with two equivalent ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 tetrahedra that share corners with ten ODyY3 tetrahedra, corners with four equivalent ODy3Y trigonal pyramids, and edges with four ODy3Y tetrahedra. In the third O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with nine ODy3Y tetrahedra, corners with three equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Dy3+ and one Y3+ atom to form distorted ODy3Y tetrahedra that share corners with six equivalent ODyY3 tetrahedra, corners with six equivalent ODy3Y trigonal pyramids, and edges with three equivalent ODyY3 tetrahedra.
DOI: 10.17188/1298372
title: Materials Data on Li3(FeS2)2 by Materials Project

description: Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with six equivalent FeS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and a faceface with one LiS5 square pyramid. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Li–S bond distances ranging from 2.55–2.87 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with eight equivalent LiS5 square pyramids, corners with eight equivalent FeS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.49–2.98 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with six equivalent LiS5 square pyramids, an edgeedge with one LiS6 octahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Fe–S bond distances ranging from 2.25–2.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe+2.50+ atoms to form distorted edge-sharing SLi4Fe2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1298373
title: Materials Data on CuReO4 by Materials Project

description: CuReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–2.40 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.31 Å. In the third Re7+ site, Re7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the third Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and two equivalent Cu1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Re7+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Re7+ and three Cu1+ atoms.