cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678116
title: Materials Data on Na5CeO6 by Materials Project

description: Na5CeO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CeO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent CeO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CeO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Na–O bond distances ranging from 2.42–2.47 Å. In the fourth Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent CeO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.42 Å) and two longer (2.46 Å) Na–O bond lengths. Ce is bonded to six O atoms to form CeO6 octahedra that share corners with six NaO6 octahedra and edges with twelve NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and four longer (2.18 Å) Ce–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to five Na and one Ce atom to form a mixture of corner and edge-sharing ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O site, O is bonded to five Na and one Ce atom to form a mixture of distorted corner and edge-sharing ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O site, O is bonded to five Na and one Ce atom to form a mixture of corner and edge-sharing ONa5Ce octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1678117
title: Materials Data on H14C5BrN3 by Materials Project

description: C5H14N3Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four schembl668226 molecules.
DOI: 10.17188/1678118
title: Materials Data on V3Cr by Materials Project

description: V3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All V–V bond lengths are 2.56 Å. All V–Cr bond lengths are 2.56 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms. All V–Cr bond lengths are 2.95 Å. Cr is bonded in a distorted body-centered cubic geometry to fourteen V atoms.
DOI: 10.17188/1678119
title: Materials Data on ZnCr(SiO3)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: 10.17188/1678120
title: Materials Data on MgCo(Si2O5)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: 10.17188/1678121
title: Materials Data on DyMnO3 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: 10.17188/1678122
title: Materials Data on LiAl2BrO6 by Materials Project

description: LiAl2O6Br crystallizes in the hexagonal P6_3/mcm space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and two LiAl2O6 sheets oriented in the (0, 0, 1) direction. In each LiAl2O6 sheet, Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.46 Å. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.85 Å. O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Al3+, and one O2- atom. The O–O bond length is 1.73 Å.
DOI: 10.17188/1678123
title: Materials Data on Li3MnAs2 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: 10.17188/1678124
title: Materials Data on Rb2LiBiCl6 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: 10.17188/1678125
title: Materials Data on CsO3 by Materials Project

description: CsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Cs and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cs and two O atoms. The O–O bond length is 1.37 Å. In the third O site, O is bonded to four equivalent Cs and one O atom to form a mixture of distorted corner and edge-sharing OCs4O trigonal bipyramids.
DOI: 10.17188/1678127
title: Materials Data on Ti2BeMo by Materials Project

description: BeTi2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTi2Mo ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ti atoms. Both Be–Ti bond lengths are 2.62 Å. Ti is bonded in a linear geometry to one Be and one Mo atom. The Ti–Mo bond length is 2.17 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1678128
title: Materials Data on PrNdFe14B by Materials Project

description: (Nd0.5Pr0.5)2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Pr, sixteen Fe, and two equivalent B atoms. Both Nd–Pr bond lengths are 3.77 Å. There are a spread of Nd–Fe bond distances ranging from 3.03–3.27 Å. Both Nd–B bond lengths are 3.26 Å. Pr is bonded in a 1-coordinate geometry to two equivalent Nd, one Pr, sixteen Fe, and one B atom. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Fe bond distances ranging from 3.06–3.38 Å. The Pr–B bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Pr, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Pr, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. The Fe–B bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Pr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2NdFe9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Nd, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Pr, and eight Fe atoms to form a mixture of face and corner-sharing FePr2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Pr, and six Fe atoms.
DOI: 10.17188/1678129
title: Materials Data on SrGeN2 by Materials Project

description: SrGeN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.61–3.26 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.88–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.89–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Ge4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ge4+ atoms.
DOI: 10.17188/1678130
title: Materials Data on U2AsSe by Materials Project

description: U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent As and four equivalent Se atoms to form a mixture of corner and edge-sharing UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.88 Å. All U–Se bond lengths are 2.88 Å. In the second U site, U is bonded to four equivalent As and two equivalent Se atoms to form UAs4Se2 octahedra that share corners with six equivalent UAs4Se2 octahedra and edges with twelve UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.88 Å. Both U–Se bond lengths are 2.88 Å. As is bonded to six U atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678131
title: Materials Data on Ge3Pd by Materials Project

description: PdGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Ge atoms to form PdGe12 cuboctahedra that share corners with twelve equivalent PdGe12 cuboctahedra, edges with twenty-four equivalent GeGe8Pd4 cuboctahedra, faces with six equivalent PdGe12 cuboctahedra, and faces with twelve equivalent GeGe8Pd4 cuboctahedra. All Pd–Ge bond lengths are 2.93 Å. Ge is bonded to four equivalent Pd and eight equivalent Ge atoms to form GeGe8Pd4 cuboctahedra that share corners with twelve equivalent GeGe8Pd4 cuboctahedra, edges with eight equivalent PdGe12 cuboctahedra, edges with sixteen equivalent GeGe8Pd4 cuboctahedra, faces with four equivalent PdGe12 cuboctahedra, and faces with fourteen equivalent GeGe8Pd4 cuboctahedra. All Ge–Ge bond lengths are 2.93 Å.
DOI: 10.17188/1678132
title: Materials Data on Mn2Cr3GaS8 by Materials Project

description: Cr3Mn2GaS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent GaS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Cr–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mn–S bond lengths are 2.39 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Ga–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form distorted SMnCr3 trigonal pyramids that share corners with twelve SMnCr3 trigonal pyramids and edges with three equivalent SMnCr2Ga trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Mn2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SMnCr2Ga trigonal pyramids.
DOI: 10.17188/1678133
title: Materials Data on CsPr(SO6)2 by Materials Project

description: CsPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. Pr is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Pr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr atom. In the eighth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one Pr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom. In the eleventh O site, O is bonded in a water-like geometry to one Cs and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom.
DOI: 10.17188/1678134
title: Materials Data on TbNiSb2 by Materials Project

description: TbNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Tb–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.55 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1678135
title: Materials Data on CsRb2MoF6 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: 10.17188/1678137
title: Materials Data on Cd(CoN)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: 10.17188/1678138
title: Materials Data on Ba2Ti2AlTlO7 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: 10.17188/1678139
title: Materials Data on ErTiFe11 by Materials Project

description: ErFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 2.94–3.25 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2TiFe9 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.44 Å.
DOI: 10.17188/1678140
title: Materials Data on BaTi6O12 by Materials Project

description: BaTi6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. There are four inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms.
DOI: 10.17188/1678142
title: Materials Data on Sc2TlMo by Materials Project

description: Sc2MoTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2MoTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Mo and one Tl atom. The Sc–Mo bond length is 2.27 Å. The Sc–Tl bond length is 2.94 Å. Mo is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1678143
title: Materials Data on CsSb(SO4)2 by Materials Project

description: CsSb(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.66 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.80 Å. 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 1.45–1.58 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 1.45–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Sb3+, and one S6+ atom.