cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270856
title: Materials Data on Pr2Zr2O7 by Materials Project

description: Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1270857
title: Materials Data on BaSr4U3O14 by Materials Project

description: BaSr4U3O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.83 Å) and four longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with three UO6 octahedra and edges with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Sr–O bond distances ranging from 2.47–2.68 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (1.96 Å) and four longer (2.16 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of U–O bond distances ranging from 2.05–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sr2+, and one U6+ atom.
DOI: 10.17188/1270858
title: Materials Data on CF2 by Materials Project

description: CF2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two difluoromethane molecules, two fluoroform molecules, and two fluoromethane molecules.
DOI: 10.17188/1270859
title: Materials Data on Tb(BO2)3 by Materials Project

description: Tb(BO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.37–2.44 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom.
DOI: 10.17188/1270860
title: Materials Data on CoF3 by Materials Project

description: CoF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–F bond lengths are 1.93 Å. In the second Co3+ site, Co3+ is bonded to six equivalent F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Co3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1270862
title: Materials Data on Zn(CO2)2 by Materials Project

description: ZnC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.00–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.
DOI: 10.17188/1270863
title: Materials Data on V2(CuO2)5 (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: 10.17188/1270864
title: Materials Data on LiTiPO5 by Materials Project

description: LiTiOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.98–2.24 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 1.97–2.42 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ti–O bond distances ranging from 1.74–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ti–O bond distances ranging from 1.74–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. All P–O bond lengths are 1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1270865
title: Materials Data on Ba2Ru7O18 by Materials Project

description: Ba2Ru7O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. There are four inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.10 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru+4.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ru+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms.
DOI: 10.17188/1270866
title: Materials Data on NaPPdS4 by Materials Project

description: NaPdPS4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Na–S bond lengths are 3.15 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.36 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. S2- is bonded to two equivalent Na1+, one Pd2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SNa2PPd trigonal pyramids.
DOI: 10.17188/1270867
title: Materials Data on Gd3Se4O12F by Materials Project

description: Gd3Se4O12F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. The Gd–F bond length is 2.39 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1270868
title: Materials Data on BaCeC2O6F by Materials Project

description: BaCe(CO3)2F crystallizes in the trigonal P-3c1 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- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.08 Å. The Ba–F bond length is 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ba–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.58 Å. There are one shorter (2.53 Å) and two longer (2.57 Å) Ce–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Ce3+ atoms to form distorted corner-sharing FBaCe3 tetrahedra.
DOI: 10.17188/1270870
title: Materials Data on Cs2KFeF6 by Materials Project

description: Cs2KFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.27 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.63 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Fe3+ atom.
DOI: 10.17188/1270871
title: Materials Data on C2SNCl2F5 by Materials Project

description: CF3CF2NSCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, eight fluoroform molecules, and eight NSCl2 clusters. In each NSCl2 cluster, N1+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.51 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N1+ and two Cl1- atoms. Both S–Cl bond lengths are 2.12 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.
DOI: 10.17188/1270872
title: Materials Data on CsInS2 by Materials Project

description: CsInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.
DOI: 10.17188/1270878
title: Materials Data on Cs2Ti(Si2O5)3 by Materials Project

description: Cs2TiSi6O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.70 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms.
DOI: 10.17188/1270879
title: Materials Data on RbMgAs(H6O5)2 by Materials Project

description: RbMgAs(H6O5)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.18 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded to one Rb1+, one As5+, and two equivalent H1+ atoms to form distorted corner-sharing ORbAsH2 tetrahedra. In the seventh O2- site, O2- is bonded to one As5+ and three H1+ atoms to form corner-sharing OAsH3 tetrahedra.