cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750916
title: Materials Data on Co6OF11 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: 10.17188/1750917
title: Materials Data on Na4Cu(MoO4)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: 10.17188/1750918
title: Materials Data on Sn2W3Cl14 by Materials Project

description: W3Sn2Cl14 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two W3Sn2Cl14 sheets oriented in the (0, 0, 1) direction. W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share a cornercorner with one SnCl4 trigonal pyramid and edges with two equivalent WCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.72 Å) and three longer (3.13 Å) Sn–Cl bond lengths. In the second Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form distorted SnCl4 trigonal pyramids that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.42 Å) and three longer (3.06 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.33+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one W+3.33+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+3.33+ and one Sn2+ atom.
DOI: 10.17188/1750919
title: Materials Data on MoPN(Cl3O)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: 10.17188/1750921
title: Materials Data on KLa(CuO2)2 by Materials Project

description: KLa(CuO2)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. All K–O bond lengths are 2.88 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. O2- is bonded to two equivalent K1+, two equivalent La3+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OK2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1750922
title: Materials Data on TmGaCu2 by Materials Project

description: TmCu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Ga atoms. All Tm–Cu bond lengths are 2.75 Å. All Tm–Ga bond lengths are 3.18 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Cu atoms.
DOI: 10.17188/1750924
title: Materials Data on VOF3 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: 10.17188/1750925
title: Materials Data on Sn3SO7 by Materials Project

description: Sn3SO7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.73 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.94–2.14 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn+2.67+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.67+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.67+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one S6+ atom.
DOI: 10.17188/1750926
title: Materials Data on ZrTaB4 by Materials Project

description: ZrTaB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Ta4+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr2+, three equivalent Ta4+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.81 Å.
DOI: 10.17188/1750927
title: Materials Data on Li2MnSiO4 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: 10.17188/1750928
title: Materials Data on Zr2MnFe3 by Materials Project

description: Zr2MnFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Fe atoms. There are three shorter (3.06 Å) and one longer (3.08 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 2.92 Å. There are six shorter (2.93 Å) and three longer (2.96 Å) Zr–Fe bond lengths. Mn is bonded to six equivalent Zr and six equivalent Fe atoms to form MnZr6Fe6 cuboctahedra that share corners with six equivalent MnZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent MnZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Mn2Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.51 Å. Fe is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Fe atoms to form FeZr6Mn2Fe4 cuboctahedra that share corners with four equivalent MnZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent FeZr6Mn2Fe4 cuboctahedra, faces with six equivalent MnZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Mn2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å.
DOI: 10.17188/1750929
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1750930
title: Materials Data on Ho3(GaNi3)2 by Materials Project

description: Ho3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.74 Å) and four longer (3.03 Å) Ho–Ni bond lengths. All Ho–Ga bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.56 Å) and two longer (2.85 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. Ga is bonded to six equivalent Ho and six equivalent Ni atoms to form a mixture of face and corner-sharing GaHo6Ni6 cuboctahedra.
DOI: 10.17188/1750932
title: Materials Data on CsMg6Nb by Materials Project

description: CsMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with four equivalent CsMg12 cuboctahedra, edges with eight equivalent MgCs2Mg8Nb2 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with four equivalent MgCs2Mg8Nb2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.59–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Nb atoms to form MgCs2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgCs2Mg8Nb2 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, and faces with six equivalent MgCs2Mg8Nb2 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.57 Å) and one longer (3.62 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 2.95 Å. Nb is bonded in a 12-coordinate geometry to twelve Mg atoms.
DOI: 10.17188/1750933
title: Materials Data on Na2MnCrF7 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: 10.17188/1750935
title: Materials Data on Sr2Eu2TlNi2O9 by Materials Project

description: Sr2Eu2Ni2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.78 Å. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.75 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.91–2.32 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.13–3.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with fourteen OSr4TlNi octahedra, edges with eight OSr4TlNi octahedra, and faces with four equivalent OSr2Eu2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to five equivalent Eu3+ and one Ni+3.50+ atom to form distorted OEu5Ni octahedra that share corners with seventeen OSr4TlNi octahedra, edges with eight equivalent OEu5Ni octahedra, and faces with four equivalent OSr2Eu2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form distorted OSr2Tl4 octahedra that share corners with twelve OSr2Tl4 octahedra and edges with twelve OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Eu2Ni2 octahedra that share corners with fourteen OSr4TlNi octahedra, edges with two equivalent OSr2Eu2Ni2 octahedra, and faces with eight OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 3–54°.
DOI: 10.17188/1750936
title: Materials Data on Na9Mn21O40 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: 10.17188/1750937
title: Materials Data on Li2Ni3WO8 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: 10.17188/1750938
title: Materials Data on Li3VAs2O9 by Materials Project

description: Li3VAs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.67 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four AsO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.61–1.96 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom.
DOI: 10.17188/1750939
title: Materials Data on U2(Fe7B2)3 by Materials Project

description: U2Fe21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All U–Fe bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one U and three equivalent B atoms to form a mixture of edge and corner-sharing FeUB3 tetrahedra. All Fe–B bond lengths are 2.14 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1750940
title: Materials Data on Ba2UCdO6 by Materials Project

description: Ba2UCdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent CdO6 octahedra. All Ba–O bond lengths are 3.10 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.29 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Cd2+ atom.
DOI: 10.17188/1750941
title: Materials Data on SmGeRh by Materials Project

description: SmRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Rh and six equivalent Ge atoms. There are a spread of Sm–Rh bond distances ranging from 2.97–3.30 Å. There are a spread of Sm–Ge bond distances ranging from 3.10–3.19 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.58–2.72 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Rh atoms.
DOI: 10.17188/1750942
title: Materials Data on RbO2 by Materials Project

description: RbO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb is bonded to six O atoms to form a mixture of edge and corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.99 Å) Rb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Rb atoms. In the second O site, O is bonded in a square co-planar geometry to four equivalent Rb atoms.
DOI: 10.17188/1750944
title: Materials Data on Lu2Mo4O15 by Materials Project

description: Lu2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form LuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.33 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent LuO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one Mo6+ atom.
DOI: 10.17188/1750945
title: Materials Data on RbHS2O7 by Materials Project

description: RbHS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.35 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom.