cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281115
title: Materials Data on Fe3(GeO4)2 by Materials Project

description: Fe3(GeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six GeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four GeO4 tetrahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five GeO4 tetrahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.67+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.67+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Ge4+ atom.
DOI: 10.17188/1281116
title: Materials Data on Ba3MgRu2O9 by Materials Project

description: Ba3Ru2MgO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.88–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mg–O bond lengths are 2.13 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1281117
title: Materials Data on MoPCl8O (SG:62) 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: 10.17188/1281119
title: Materials Data on GdFe5P3 by Materials Project

description: GdFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Gd–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Gd–P bond distances ranging from 2.79–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and four P atoms to form distorted FeGd3P4 tetrahedra that share corners with twelve FeGd3P4 tetrahedra, edges with six FeGd3P4 tetrahedra, and faces with six FeGdP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the third Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.34 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. In the fifth Fe site, Fe is bonded to one Gd and four P atoms to form distorted FeGdP4 tetrahedra that share corners with nine FeGd3P4 tetrahedra, edges with five FeGdP4 tetrahedra, and faces with two equivalent FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms.
DOI: 10.17188/1281120
title: Materials Data on Ce10Se19 by Materials Project

description: Ce10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.80+ sites. In the first Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.13 Å. In the second Ce+3.80+ site, Ce+3.80+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.09 Å. In the third Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.18 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce+3.80+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.80+ atoms. In the fourth Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.80+ atoms. In the sixth Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids.
DOI: 10.17188/1281121
title: Materials Data on Re3S4Br by Materials Project

description: Re3S4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share corners with two ReS4Br square pyramids and edges with five ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.54 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.64 Å. In the third Re3+ site, Re3+ is bonded to four S2- and one Br1- atom to form a mixture of edge and corner-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.43 Å. The Re–Br bond length is 2.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.
DOI: 10.17188/1281122
title: Materials Data on OsC4ClO4 by Materials Project

description: OsCl(CO)4 is Cubic alpha N2-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight chloroosmium molecules and thirty-two formaldehyde molecules.
DOI: 10.17188/1281123
title: Materials Data on KS2N(O2F)2 by Materials Project

description: KN(SO2F)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of sixteen ammonia molecules and one KS2(O2F)2 framework. In the KS2(O2F)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.15 Å. The K–F bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.61 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.44 Å. The S–F bond length is 1.61 Å. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one S2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1281125
title: Materials Data on LiLaTiO4 by Materials Project

description: LiLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1281126
title: Materials Data on Zn10Fe(B4Rh9)2 by Materials Project

description: FeZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.56 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are two shorter (2.59 Å) and four longer (2.74 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Fe, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.79 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1281127
title: Materials Data on Cs3Mo5P6O25 (SG:159) 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: 10.17188/1281128
title: Materials Data on AuC5(SCl)4 by Materials Project

description: AuCl4C5S4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four 4,5-bis(methylsulfanyl)-1,3-dithiole molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom.
DOI: 10.17188/1281129
title: Materials Data on Sr4Fe6O13 (SG:45) 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: 10.17188/1281131
title: Materials Data on C2IO by Materials Project

description: C2OI crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight 3,4-diiodo-3-cyclobutene-1,2-dione molecules. there are four inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–C bond length is 1.49 Å. The C–O bond length is 1.21 Å. In the second C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.39 Å. The C–I bond length is 2.04 Å. In the third C site, C is bonded in a distorted T-shaped geometry to two C and one I atom. The C–C bond length is 1.50 Å. The C–I bond length is 2.05 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one O atom. The C–O bond length is 1.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one C atom. In the second I site, I is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1281132
title: Materials Data on PBr2N by Materials Project

description: PNBr2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PNBr2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. Both P–Br bond lengths are 2.21 Å. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) P–Br bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.20 Å) and one longer (2.22 Å) P–Br bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.59 Å. Both P–Br bond lengths are 2.21 Å. In the fifth P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. Both P–Br bond lengths are 2.23 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1281133
title: Materials Data on Rb2Cu2(MoO4)3 by Materials Project

description: Rb2Cu2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.77 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.