cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278812
title: Materials Data on Fe4H14O13 by Materials Project

description: Fe3(OH)8Fe(OH)2H2O2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one iron dihydroxide molecule, one water molecule, two water molecules, and one Fe3(OH)8 framework. In the Fe3(OH)8 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Fe–H bond lengths are 2.16 Å. There are two shorter (2.08 Å) and two longer (2.21 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four H1+ and two equivalent O2- atoms to form corner-sharing FeH4O2 octahedra. All Fe–H bond lengths are 1.85 Å. Both Fe–O bond lengths are 2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four H1+ and four O2- atoms to form distorted corner-sharing FeH4O4 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.02 Å) and two longer (2.16 Å) Fe–H bond lengths. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Fe3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 0.77 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Fe3+ and one O2- atom. The H–O bond length is 1.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.
DOI: 10.17188/1278813
title: Materials Data on ReH3O5 by Materials Project

description: H(ReO4)H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one rhenium;tetrahydrate molecule, one water molecule, and one ReH4O5 cluster. In the ReH4O5 cluster, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.72–1.85 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.24 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 1.00 Å. In the fourth 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1278815
title: Materials Data on Ni(HO)2 by Materials Project

description: Ni(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(OH)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. 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 Ni2+ and one H1+ atom.
DOI: 10.17188/1278818
title: Materials Data on U(HO2)2 by Materials Project

description: UO2(OH)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules and eight water molecules.
DOI: 10.17188/1278819
title: Materials Data on H2WO5 by Materials Project

description: WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WH2O5 ribbons oriented in the (0, 1, 0) direction. W is bonded to seven O atoms to form a mixture of distorted edge and corner-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.29 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a water-like geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.47 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.
DOI: 10.17188/1278820
title: Materials Data on H2WO5 by Materials Project

description: WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WH2O5 sheet oriented in the (1, 0, 0) direction. W is bonded to seven O atoms to form a mixture of corner and edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 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 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one W and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.46 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.
DOI: 10.17188/1278821
title: Materials Data on V3(HO4)2 by Materials Project

description: H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.25 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.98 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.
DOI: 10.17188/1278822
title: Materials Data on U(HO2)2 (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: 10.17188/1278823
title: Materials Data on Ca(HO)2 (SG:5) 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: 10.17188/1278824
title: Materials Data on V3(HO4)2 by Materials Project

description: H2V3O8 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two H2V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.49 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.76–2.31 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 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 one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.
DOI: 10.17188/1278825
title: Materials Data on Ni(HO)2 (SG:5) 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: 10.17188/1278826
title: Materials Data on U(HO2)2 by Materials Project

description: UO2(OH)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules and eight water molecules.
DOI: 10.17188/1278847
title: Materials Data on AlHO2 (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: 10.17188/1278848
title: Materials Data on V3(HO4)2 by Materials Project

description: H2V3O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H2V3O8 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.74–1.95 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 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms.
DOI: 10.17188/1278849
title: Materials Data on Ba(HO)2 by Materials Project

description: Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.66–3.05 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.84–2.98 Å. There are a spread of Ba–O bond distances ranging from 2.67–2.89 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ 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 two Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.
DOI: 10.17188/1278851
title: Materials Data on Eu(GeRh)2 by Materials Project

description: EuRh2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Eu–Rh bond lengths are 3.40 Å. All Eu–Ge bond lengths are 3.27 Å. Rh is bonded to four equivalent Eu and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhEu4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1278852
title: Materials Data on Ba(HO)2 by Materials Project

description: Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.60–3.19 Å. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.64–2.99 Å. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ 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 two Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ba2+ and 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 single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom.
DOI: 10.17188/1278853
title: Materials Data on NpSe by Materials Project

description: NpSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing NpSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–Se bond lengths are 2.90 Å. Se is bonded to six equivalent Np atoms to form a mixture of edge and corner-sharing SeNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278855
title: Materials Data on Ba2LiReO6 by Materials Project

description: Ba2LiReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.21 Å. 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 LiO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.92 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Re7+ atom.
DOI: 10.17188/1278856
title: Materials Data on Ba(HO)2 (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: 10.17188/1278857
title: Materials Data on Ba(HO)2 by Materials Project

description: Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four H1+ and four O2- atoms. There are a spread of Ba–H bond distances ranging from 2.71–2.84 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.83 Å. There are a spread of Ba–O bond distances ranging from 2.65–2.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 single-bond geometry to two Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom.
DOI: 10.17188/1278858
title: Materials Data on Ba(HO)2 by Materials Project

description: Ba(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.68–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ba2+ 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 Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 single-bond geometry to three Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.