cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285010
title: Materials Data on KPH3NO3 by Materials Project

description: KPNH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PNO3 tetrahedra and faces with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.67–2.86 Å. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. The P–N bond length is 1.82 Å. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. N3- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1285011
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 one H1+ and six O2- atoms to form AlHO6 pentagonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 trigonal pyramids, an edgeedge with one AlO6 octahedra, edges with two equivalent AlHO6 pentagonal bipyramids, and faces with two equivalent AlHO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The Al–H bond length is 1.74 Å. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlHO6 pentagonal bipyramids, corners with three equivalent AlO4 trigonal pyramids, and edges with three equivalent AlHO6 pentagonal bipyramids. There is three shorter (1.87 Å) and three longer (2.04 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with three equivalent AlO6 octahedra and corners with nine equivalent AlHO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.85 Å) and one longer (1.89 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to three equivalent Al3+ and one O2- atom. The H–O bond length is 1.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1285012
title: Materials Data on TiP by Materials Project

description: TiP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to five equivalent P3- atoms to form a mixture of edge and corner-sharing TiP5 trigonal bipyramids. All Ti–P bond lengths are 2.44 Å. P3- is bonded to five equivalent Ti3+ atoms to form a mixture of edge and corner-sharing PTi5 trigonal bipyramids.
DOI: 10.17188/1285013
title: Materials Data on BaSO2 by Materials Project

description: BaSO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. S2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S2+ atom.
DOI: 10.17188/1285014
title: Materials Data on PH3 by Materials Project

description: PH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one diphosphine molecule, two hydrogen molecules, one phosphine molecule, and one phosphine molecule.
DOI: 10.17188/1285015
title: Materials Data on TiH8(NF3)2 by Materials Project

description: (NH4)2TiF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1285016
title: Materials Data on B5H9 by Materials Project

description: B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two boranediylradical molecules and two BH2 clusters. In each BH2 cluster, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent B+1.80- atoms.
DOI: 10.17188/1285017
title: Materials Data on MnH8(N2Cl)2 by Materials Project

description: MnH8(N2Cl)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MnH8(N2Cl)2 clusters. Mn2+ is bonded in an octahedral geometry to four equivalent N2- and two equivalent Cl1- atoms. All Mn–N bond lengths are 2.30 Å. Both Mn–Cl bond lengths are 2.57 Å. N2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1285018
title: Materials Data on CaB2(H2O3)2 by Materials Project

description: CaB2(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent B3+ atoms.
DOI: 10.17188/1285020
title: Materials Data on KH2I3O by Materials Project

description: KH2O(I)3 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of six hydriodic acid molecules and two KH2O ribbons oriented in the (1, 0, 0) direction. In each KH2O ribbon, K1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) K–O bond lengths. 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 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1- atoms.
DOI: 10.17188/1285021
title: Materials Data on KH2Au(Cl2O)2 by Materials Project

description: KAuH2(OCl2)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two KAuH2(OCl2)2 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.85 Å) K–O bond lengths. Both K–Cl bond lengths are 3.24 Å. Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Au–Cl bond lengths. 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 two equivalent K1+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one K1+ and one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom.
DOI: 10.17188/1285022
title: Materials Data on K3NbHOF7 by Materials Project

description: K3NbHOF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.86 Å. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.12 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.
DOI: 10.17188/1285023
title: Materials Data on Sb2P3(HO3)3 by Materials Project

description: Sb2P3(HO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. In the second Sb site, Sb is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PHO3 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.04–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent SbO5 square pyramids. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one SbO5 square pyramid. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent SbO5 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb and one P5+ atom.
DOI: 10.17188/1285024
title: Materials Data on BH4O2F3 by Materials Project

description: BH4O2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BH4O2F3 ribbons oriented in the (0, 0, 1) direction. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.53 Å. There is two shorter (1.40 Å) and one longer (1.42 Å) B–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to four H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1285025
title: Materials Data on H6CN2O3 by Materials Project

description: CH6N2O3 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 927397-39-5 molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N2- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 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 single-bond geometry to one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms.
DOI: 10.17188/1285026
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four nitric acid molecules.
DOI: 10.17188/1285027
title: Materials Data on H4NClO2 by Materials Project

description: NH4ClO2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two hypochlorous acid;hydrate molecules.
DOI: 10.17188/1285028
title: Materials Data on Cr7Se8 by Materials Project

description: Cr7Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.65 Å) and four longer (2.66 Å) Cr–Se bond lengths. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.60–2.69 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.71 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the third Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 trigonal bipyramids.
DOI: 10.17188/1285029
title: Materials Data on PH2NO2 by Materials Project

description: NP(OH)2 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one NP(OH)2 sheet oriented in the (0, 0, 1) direction. P5+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent NO4 tetrahedra. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded to four equivalent O2- atoms to form distorted NO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra and edges with two equivalent NO4 tetrahedra. All N–O bond lengths are 2.81 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a single-bond geometry to one P5+ and two equivalent N3- atoms.
DOI: 10.17188/1285030
title: Materials Data on K3SnHF8 by Materials Project

description: K3SnHF8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six F1- atoms. Both K–H bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.64–2.81 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.20 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1285031
title: Materials Data on BaCaCO3 by Materials Project

description: BaCaCO3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two BaCaCO3 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.84 Å. Ca2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. C2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C2+ atom.
DOI: 10.17188/1285032
title: Materials Data on HPbClO by Materials Project

description: Pb(OH)Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two PbHO ribbons oriented in the (1, 0, 0) direction. In each PbHO ribbon, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. 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 single-bond geometry to three equivalent Pb2+ and one H1+ atom.
DOI: 10.17188/1285036
title: Materials Data on H7O4 by Materials Project

description: H2(H3O2)4 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of four hydrogen molecules and two H3O2 sheets oriented in the (0, 1, 0) direction. In each H3O2 sheet, there are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.20 Å. In the second H site, H is bonded in a bent 150 degrees geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. O is bonded in a T-shaped geometry to three H atoms.
DOI: 10.17188/1285037
title: Materials Data on H2O by Materials Project

description: H2O is Keatite structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of twelve water molecules. 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 1.00 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. O2- is bonded in a water-like geometry to two H1+ atoms.