cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697187
title: Materials Data on Ba4PrDy(Cu3O7)2 by Materials Project

description: Ba4DyPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Dy–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.26 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1697188
title: Materials Data on BaC2 by Materials Project

description: BaC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six C1- atoms to form a mixture of corner and edge-sharing BaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.94 Å) Ba–C bond lengths. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second C1- site, C1- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1697190
title: Materials Data on V5FePbO11 by Materials Project

description: V5FePbO11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of V–O bond distances ranging from 1.76–2.31 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.40+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+3.40+, one Fe3+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.40+, one Fe3+, and one Pb2+ atom.
DOI: 10.17188/1697191
title: Materials Data on Na3Nd9B8O27 by Materials Project

description: Na3Nd9O3(BO3)8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form distorted corner-sharing ONd4 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.
DOI: 10.17188/1697193
title: Materials Data on Al4H12C15O31 by Materials Project

description: (AlH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one AlH3(CO2)3 framework. In the AlH3(CO2)3 framework, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+2.53+ atom.
DOI: 10.17188/1697194
title: Materials Data on AgPbF6 by Materials Project

description: AgPbF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AgPbF6 ribbon oriented in the (1, 1, 1) direction. Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.12–2.86 Å. Pb4+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pb–F bond lengths are 1.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ag2+ and one Pb4+ atom.
DOI: 10.17188/1697195
title: Materials Data on Ba2NbBiO6 by Materials Project

description: Ba2NbBiO6 is Krennerite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.12 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Nb–O bond lengths are 2.03 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Bi–O bond lengths are 2.36 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Nb5+, and one Bi3+ atom.
DOI: 10.17188/1697196
title: Materials Data on Ho4Zr3O12 by Materials Project

description: Ho4Zr3O12 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 to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three ZrO6 octahedra, edges with three ZrO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ho–O bond distances ranging from 2.22–2.47 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OHo3Zr tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OHo3Zr tetrahedra.
DOI: 10.17188/1697197
title: Materials Data on Ti3(SeS2)2 by Materials Project

description: TiS2(TiSeS)2 is trigonal omega-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction and two TiSeS sheets oriented in the (0, 0, 1) direction. In the TiS2 sheet, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In each TiSeS sheet, Ti4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing TiSe3S3 octahedra. All Ti–Se bond lengths are 2.59 Å. All Ti–S bond lengths are 2.41 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1697198
title: Materials Data on Rb3Os by Materials Project

description: Rb3Os is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent Os atoms. All Rb–Os bond lengths are 4.03 Å. Os is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing OsRb12 cuboctahedra.
DOI: 10.17188/1697200
title: Materials Data on FeRh3 by Materials Project

description: Rh3Fe is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Rh atoms to form FeRh12 cuboctahedra that share corners with six equivalent FeRh12 cuboctahedra, corners with twelve equivalent RhFe4Rh8 cuboctahedra, edges with eighteen equivalent RhFe4Rh8 cuboctahedra, faces with eight equivalent FeRh12 cuboctahedra, and faces with twelve equivalent RhFe4Rh8 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.72 Å) Fe–Rh bond lengths. Rh is bonded to four equivalent Fe and eight equivalent Rh atoms to form distorted RhFe4Rh8 cuboctahedra that share corners with four equivalent FeRh12 cuboctahedra, corners with fourteen equivalent RhFe4Rh8 cuboctahedra, edges with six equivalent FeRh12 cuboctahedra, edges with twelve equivalent RhFe4Rh8 cuboctahedra, faces with four equivalent FeRh12 cuboctahedra, and faces with sixteen equivalent RhFe4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.68–2.75 Å.
DOI: 10.17188/1697201
title: Materials Data on Cs2FeH2Cl5O by Materials Project

description: Cs2FeH2OCl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.96 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent FeCl5O octahedra. There are a spread of Cs–Cl bond distances ranging from 3.72–4.16 Å. Fe3+ is bonded to one O2- and five Cl1- atoms to form FeCl5O octahedra that share faces with four equivalent CsCl12 cuboctahedra. The Fe–O bond length is 2.19 Å. There are one shorter (2.33 Å) and four longer (2.41 Å) Fe–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to five Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom.
DOI: 10.17188/1697202
title: Materials Data on MgPb by Materials Project

description: PbMg1 is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.26–3.35 Å. Pb is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.
DOI: 10.17188/1697203
title: Materials Data on KV5Zn(H8O11)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697204
title: Materials Data on LiFe4(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: 10.17188/1697206
title: Materials Data on Li3Fe4NiO8 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: 10.17188/1697207
title: Materials Data on AgBi(WO4)2 by Materials Project

description: AgBi(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.03 Å. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two W6+, one Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+, one Ag1+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra.
DOI: 10.17188/1697209
title: Materials Data on Na2Y2B2TeO10 by Materials Project

description: Na2Y2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.49 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Y3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Y3+, and one Te6+ atom.
DOI: 10.17188/1697210
title: Materials Data on Ba2HRu3O10 by Materials Project

description: Ba2Ru3HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one H1+ and nine O2- atoms. The Ba–H bond length is 3.09 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.96 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.82–2.05 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ru–O bond distances ranging from 1.93–2.06 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ru5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ba2+ and two Ru5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ru5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ru5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru5+ atoms.