cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267271
title: Materials Data on SrBiClO2 by Materials Project

description: SrBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.50 Å. There are two shorter (3.33 Å) and two longer (3.45 Å) Sr–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form OSr2Bi2 tetrahedra that share corners with four equivalent OSr2Bi2 tetrahedra, corners with eight equivalent ClSr4 tetrahedra, and edges with four equivalent OSr2Bi2 tetrahedra. Cl1- is bonded to four equivalent Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with four equivalent ClSr4 tetrahedra, corners with sixteen equivalent OSr2Bi2 tetrahedra, and edges with four equivalent ClSr4 tetrahedra.
DOI: 10.17188/1267272
title: Materials Data on ReO3 by Materials Project

description: ReO3 is High-temperature superconductor-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Re–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
DOI: 10.17188/1267273
title: Materials Data on CaMgSi by Materials Project

description: CaMgSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent Si4- atoms to form distorted CaSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent CaSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent CaSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.09–3.20 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent CaSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent CaSi5 trigonal bipyramids. There are two shorter (2.75 Å) and two longer (2.83 Å) Mg–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Ca2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1267310
title: Materials Data on NaTaN2 by Materials Project

description: NaTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form distorted NaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–N bond lengths are 2.52 Å. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent NaN6 octahedra, edges with six equivalent NaN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ta–N bond lengths are 2.12 Å. N3- is bonded to three equivalent Na1+ and three equivalent Ta5+ atoms to form a mixture of edge and corner-sharing NNa3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267311
title: Materials Data on Sr2Cu3(ClO2)2 by Materials Project

description: Sr2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.64 Å. All Sr–Cl bond lengths are 3.10 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Cu3 trigonal bipyramids. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1267312
title: Materials Data on K2Co(PO3)4 (SG:9) 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: 10.17188/1267313
title: Materials Data on Cs4Mg3F10 by Materials Project

description: Cs4Mg3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–F bond distances ranging from 1.94–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form face-sharing MgF6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.
DOI: 10.17188/1267314
title: Materials Data on V2Co2O7 (SG:14) 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: 10.17188/1267315
title: Materials Data on Na5NbO5 by Materials Project

description: Na5NbO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent NbO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one NbO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent NbO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.92–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four equivalent ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four equivalent ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 15–30°. In the second O2- site, O2- is bonded to four Na1+ and one Nb5+ atom to form distorted ONa4Nb square pyramids that share corners with three ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with six ONa5Nb octahedra, and an edgeedge with one ONa4Nb square pyramid. The corner-sharing octahedra tilt angles range from 31–69°. In the third O2- site, O2- is bonded to five Na1+ and one Nb5+ atom to form distorted ONa5Nb octahedra that share corners with four ONa5Nb octahedra, corners with two equivalent ONa4Nb square pyramids, edges with four ONa5Nb octahedra, and edges with four equivalent ONa4Nb square pyramids. The corner-sharing octahedra tilt angles range from 9–31°.
DOI: 10.17188/1267316
title: Materials Data on KSbO3 by Materials Project

description: KSbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.62 Å) and three longer (2.96 Å) K–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Sb–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1267317
title: Materials Data on TlPd3O4 by Materials Project

description: TlPd3O4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a square co-planar geometry to two equivalent Tl and four equivalent O atoms. Both Pd–Tl bond lengths are 3.45 Å. All Pd–O bond lengths are 2.04 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve equivalent Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra and edges with twenty-four equivalent OTlPd3 tetrahedra. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Tl–O bond lengths are 2.39 Å. O is bonded to three equivalent Pd and one Tl atom to form OTlPd3 tetrahedra that share corners with ten equivalent OTlPd3 tetrahedra, edges with three equivalent TlPd12 cuboctahedra, and edges with three equivalent OTlPd3 tetrahedra.
DOI: 10.17188/1267318
title: Materials Data on CdCO3 by Materials Project

description: CdCO3 is High-temperature superconductor-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two methane molecules and one CdO3 framework. In the CdO3 framework, Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.08 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1267319
title: Materials Data on Cs2CoO3 (SG:64) 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: 10.17188/1267320
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.03 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1267321
title: Materials Data on RbAlF4 by Materials Project

description: RbAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 2.98 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.79 Å) and four longer (1.86 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1267322
title: Materials Data on MnV2O6 (SG:12) 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: 10.17188/1267323
title: Materials Data on NbCr2 by Materials Project

description: Cr2Nb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Cr atoms. All Nb–Nb bond lengths are 3.01 Å. All Nb–Cr bond lengths are 2.88 Å. Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.46 Å.
DOI: 10.17188/1267324
title: Materials Data on Na6CoS4 by Materials Project

description: Na6CoS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one CoS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.77–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.85–3.41 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to nine Na1+ and one Co2+ atom.
DOI: 10.17188/1267325
title: Materials Data on U3O8 by Materials Project

description: U3O8 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All U–O bond lengths are 2.17 Å. In the second U+5.33+ site, U+5.33+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.09 Å) and six longer (2.30 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.
DOI: 10.17188/1267326
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.49 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ and two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1267327
title: Materials Data on BaZnSO by Materials Project

description: BaZnOS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.89 Å. Zn2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing ZnS2O2 tetrahedra. Both Zn–S bond lengths are 2.35 Å. Both Zn–O bond lengths are 2.01 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1267328
title: Materials Data on Cs2U2O7 by Materials Project

description: Cs2U2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.38 Å. U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of U–O bond distances ranging from 1.88–2.33 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1267329
title: Materials Data on FeCoPO5 (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: 10.17188/1267330
title: Materials Data on U(BiO3)2 by Materials Project

description: Bi2UO6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are two shorter (2.05 Å) and six longer (2.29 Å) U–O bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1267331
title: Materials Data on Ca(CuSi)2 by Materials Project

description: CaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1267332
title: Materials Data on Tl2Cu(SO3)2 by Materials Project

description: CuTl2(SO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CuTl2(SO3)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.57 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.84 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.57 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl3+, and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom.
DOI: 10.17188/1267333
title: Materials Data on RbPO3 by Materials Project

description: RbPO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (3.00 Å) and two longer (3.09 Å) Rb–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.