cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278552
title: Materials Data on Si2H2O5 by Materials Project

description: Si2H2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.81 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.64 Å. There are four inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.
DOI: 10.17188/1278553
title: Materials Data on Mo2HO6 (SG: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: 10.17188/1278556
title: Materials Data on FeHO2 (SG:36) 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: 10.17188/1278558
title: Materials Data on U3(HO5)2 by Materials Project

description: U3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.89–2.28 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of U–O bond distances ranging from 1.96–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one H1+ atom.
DOI: 10.17188/1278559
title: Materials Data on H4SO5 (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: 10.17188/1278560
title: Materials Data on Mo2HO6 (SG:8) 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: 10.17188/1278562
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two NH4NO3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a rectangular see-saw-like geometry to four H1+ atoms. There is two shorter (1.05 Å) and two longer (1.11 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to one N1+ and one O2- atom. The H–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one N1+ and one H1+ atom.
DOI: 10.17188/1278563
title: Materials Data on U3(HO5)2 by Materials Project

description: U3(HO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.89–2.33 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of U–O bond distances ranging from 1.95–2.47 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1278564
title: Materials Data on V3H5O8 (SG:8) 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: 10.17188/1278565
title: Materials Data on H7NO6 by Materials Project

description: NH5O5HNO3(H2O)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, eight water molecules, and two NH5O5 clusters. In each NH5O5 cluster, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278566
title: Materials Data on H3ClO5 by Materials Project

description: H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four H3OClO4 clusters. there are three inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.37 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278567
title: Materials Data on Mo2HO6 by Materials Project

description: Mo2HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mo2HO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Mo–O bond distances ranging from 1.90–2.34 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom.
DOI: 10.17188/1278568
title: Materials Data on Mg(HO)2 by Materials Project

description: Mg(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Mg(OH)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1278569
title: Materials Data on Mg(HO)2 by Materials Project

description: Mg(OH)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Mg(OH)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a distorted q6 geometry to three equivalent H1+ and six O2- atoms. All Mg–H bond lengths are 1.97 Å. There are three shorter (2.11 Å) and three longer (2.23 Å) Mg–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Mg2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1278570
title: Materials Data on YHO2 by Materials Project

description: YHO2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Y3+ and one H1+ atom.
DOI: 10.17188/1278571
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitrous acid molecules, and two water molecules.
DOI: 10.17188/1278572
title: Materials Data on Al5HO8 by Materials Project

description: HAl5O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and three longer (2.05 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms.
DOI: 10.17188/1278574
title: Materials Data on U(HO2)2 by Materials Project

description: UO2(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of U–O bond distances ranging from 2.00–2.32 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one H1+ atom.
DOI: 10.17188/1278576
title: Materials Data on HoHO2 by Materials Project

description: HoOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.45 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to three Ho3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ho3+ and one H1+ atom.
DOI: 10.17188/1278577
title: Materials Data on SbHO3 by Materials Project

description: HSbO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are four shorter (1.96 Å) and two longer (2.09 Å) Sb–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1278578
title: Materials Data on Sc(HO)3 by Materials Project

description: Sc(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Sc–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1278579
title: Materials Data on Sc(HO)3 by Materials Project

description: Sc(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (2.11 Å) and four longer (2.16 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sc–O bond lengths are 2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sc3+ and one H1+ atom.
DOI: 10.17188/1278581
title: Materials Data on H5ClO6 by Materials Project

description: H5O2ClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278603
title: Materials Data on SbHO3 by Materials Project

description: HSbO3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.