cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278723
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Al(OH)3 sheets oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are three 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 0.97 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1278724
title: Materials Data on V6H4O13 (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: 10.17188/1278725
title: Materials Data on V6H4O13 (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: 10.17188/1278726
title: Materials Data on RbHO by Materials Project

description: RbOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.86–3.06 Å. H1+ is bonded in a single-bond geometry to four equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one H1+ atom.
DOI: 10.17188/1278727
title: Materials Data on V6H4O13 (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: 10.17188/1278729
title: Materials Data on Ca(HO)2 by Materials Project

description: Ca(OH)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted q6 geometry to three equivalent H1+ and six O2- atoms. All Ca–H bond lengths are 2.24 Å. There are three shorter (2.38 Å) and three longer (2.48 Å) Ca–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 Ca2+ 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 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 Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom.
DOI: 10.17188/1278730
title: Materials Data on Ca(HO)2 by Materials Project

description: Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.
DOI: 10.17188/1278731
title: Materials Data on TlHO by Materials Project

description: TlOH crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four TlOH sheets oriented in the (0, 0, 1) direction. Tl1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.78 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 Tl1+ and one H1+ atom.
DOI: 10.17188/1278733
title: Materials Data on H2W2O7 (SG:1) 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: 10.17188/1278734
title: Materials Data on Fe(HO)2 by Materials Project

description: Fe(OH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Fe(OH)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.17 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 Fe2+ and one H1+ atom.
DOI: 10.17188/1278735
title: Materials Data on Fe(HO)2 by Materials Project

description: Fe(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Fe(OH)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Fe2+ and one H1+ atom.
DOI: 10.17188/1278736
title: Materials Data on TlHO by Materials Project

description: TlOH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three TlOH sheets oriented in the (0, 0, 1) direction. In one of the TlOH sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one H1+ and four O2- atoms. The Tl–H bond length is 2.48 Å. There are a spread of Tl–O bond distances ranging from 2.61–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.52 Å. There are a spread of Tl–O bond distances ranging from 2.45–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Tl–O bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.54 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 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two Tl1+ 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 distorted single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one H1+ atom. In two of the TlOH sheets, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.67 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.44 Å. There are two shorter (2.68 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Tl1+ 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 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 two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom.
DOI: 10.17188/1278737
title: Materials Data on LaSiBO5 by Materials Project

description: LaBSiO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+, one B3+, and one Si4+ atom.
DOI: 10.17188/1278738
title: Materials Data on Mn(HO)2 by Materials Project

description: Mn(OH)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Mn(OH)2 sheet oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Mn2+ and one H1+ atom.
DOI: 10.17188/1278739
title: Materials Data on CrHO2 by Materials Project

description: CrOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one H1+ atom to form distorted corner-sharing OCr3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cr3+ and one H1+ atom.
DOI: 10.17188/1278787
title: Materials Data on Co(HO)2 by Materials Project

description: Co(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Co(OH)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.04–2.12 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+ and one H1+ atom.
DOI: 10.17188/1278788
title: Materials Data on KHO by Materials Project

description: KHO crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to three equivalent H1+ and five equivalent O2- atoms. There are a spread of K–H bond distances ranging from 2.63–2.82 Å. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. H1+ is bonded in a single-bond geometry to three equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent K1+ and one H1+ atom.
DOI: 10.17188/1278789
title: Materials Data on BaH4O3 by Materials Project

description: BaH4O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third 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 fourth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one H1+ atom.
DOI: 10.17188/1278790
title: Materials Data on RbHO by Materials Project

description: RbOH crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to three equivalent H1+ and four equivalent O2- atoms. There are a spread of Rb–H bond distances ranging from 2.80–2.95 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.05 Å. H1+ is bonded in a single-bond geometry to three equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one H1+ atom.
DOI: 10.17188/1278791
title: Materials Data on LaHO2 by Materials Project

description: LaOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.62 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 La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent La3+ and one H1+ atom.
DOI: 10.17188/1278792
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 4-coordinate geometry to five H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.69–2.97 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.85–3.01 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.33 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 two 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 three 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 four 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: 10.17188/1278793
title: Materials Data on BaH4O3 by Materials Project

description: (BaH3O2)2H2O2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two water molecules and one BaH3O2 ribbon oriented in the (0, 1, 0) direction. In the BaH3O2 ribbon, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.85 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ atom.
DOI: 10.17188/1278794
title: Materials Data on SrH4O3 by Materials Project

description: Sr(OH)2H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Sr(OH)2H2O sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.81 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one H1+ atom.
DOI: 10.17188/1278795
title: Materials Data on Ga(HO)3 by Materials Project

description: Ga(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ga–O bond distances ranging from 2.00–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ga–O bond lengths are 2.02 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom.
DOI: 10.17188/1278796
title: Materials Data on BaH4O3 by Materials Project

description: BaH4O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaH4O3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two H1+ and seven O2- atoms. Both Ba–H bond lengths are 2.90 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. There are eight 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one Ba2+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. 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 three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom.