cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278284
title: Materials Data on CdInGaS4 by Materials Project

description: CdInGaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CdInGaS4 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.57 Å) Cd–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.09 Å) and three longer (2.56 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing SCdGa3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to three equivalent Cd2+ and one In3+ atom to form corner-sharing SCd3In tetrahedra. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1278285
title: Materials Data on Mg3Ru2 by Materials Project

description: Mg3Ru2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and six equivalent Ru atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Ru bond distances ranging from 2.83–2.98 Å. Ru is bonded to nine equivalent Mg and three equivalent Ru atoms to form a mixture of face and corner-sharing RuMg9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.56 Å.
DOI: 10.17188/1278286
title: Materials Data on BaTm2ZnO5 by Materials Project

description: BaTm2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.28–2.35 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one TmO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.37 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa3Tm2Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom.
DOI: 10.17188/1278287
title: Materials Data on NaHO by Materials Project

description: NaOH crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to three equivalent H1+ and three equivalent O2- atoms. All Na–H bond lengths are 2.26 Å. All Na–O bond lengths are 2.44 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1278288
title: Materials Data on NaHO (SG:160) 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: 10.17188/1278289
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two AlOOH sheets oriented in the (0, 1, 0) direction. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. 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 to four equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1278290
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AlOOH sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Al–O bond distances ranging from 1.89–1.95 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 Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1278291
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: 10.17188/1278292
title: Materials Data on Ni(HO)2 by Materials Project

description: Ni(OH)2 crystallizes in the trigonal P3m1 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 in a distorted q6 geometry to three equivalent H1+ and six O2- atoms. All Ni–H bond lengths are 1.93 Å. There are three shorter (2.12 Å) and three longer (2.16 Å) Ni–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 Ni2+ and 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ni2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ni2+ and one H1+ atom.
DOI: 10.17188/1278293
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 (2.10 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: 10.17188/1278294
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.73–2.25 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Al–O bond distances ranging from 1.87–2.01 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Al3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Al3+ atoms to form corner-sharing OAl4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1278295
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: 10.17188/1278296
title: Materials Data on H2CO by Materials Project

description: CH2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two C ribbons oriented in the (1, 0, 0) direction and two H2O sheets oriented in the (0, 0, 1) direction. In each C ribbon, C2+ is bonded in a linear geometry to two equivalent C2+ atoms. Both C–C bond lengths are 1.29 Å. In each H2O sheet, there are two inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.87 Å) H–O bond length. O2- is bonded in a distorted water-like geometry to four H atoms.
DOI: 10.17188/1278297
title: Materials Data on U(HO2)2 by Materials Project

description: UO2(OH)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two UO2(OH)2 sheets oriented in the (0, 0, 1) direction. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of U–O bond distances ranging from 1.98–2.28 Å. 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 bent 150 degrees geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one H1+ atom.
DOI: 10.17188/1278298
title: Materials Data on Cd(HO)2 by Materials Project

description: Cd(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are a spread of Cd–O bond distances ranging from 2.29–2.51 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are a spread of Cd–O bond distances ranging from 2.29–2.51 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 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 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom.
DOI: 10.17188/1278299
title: Materials Data on YbHO2 by Materials Project

description: YbOOH crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.40 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 4-coordinate geometry to four equivalent Yb3+ atoms. In the second O2- site, O2- is bonded to four equivalent Yb3+ atoms to form corner-sharing OYb4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Yb3+ atoms to form corner-sharing OYb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb3+ and one H1+ atom.
DOI: 10.17188/1278300
title: Materials Data on H2CO2 by Materials Project

description: CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four methanediol molecules. C2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–O bond length. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.
DOI: 10.17188/1278301
title: Materials Data on H5NO2 by Materials Project

description: NH(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and eight water molecules.
DOI: 10.17188/1278302
title: Materials Data on H5NO2 by Materials Project

description: NH(H2O)2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four ammonia molecules and eight water molecules.
DOI: 10.17188/1278303
title: Materials Data on H8PtO6 by Materials Project

description: H2Pt(OH)6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pt–O bond distances ranging from 2.02–2.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 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 1.02 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.39 Å) H–O bond length. 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. 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. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Pt4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pt4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pt4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pt4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pt4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom.
DOI: 10.17188/1278306
title: Materials Data on CsHO by Materials Project

description: CsOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (3.03 Å) and two longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.25 Å. H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.
DOI: 10.17188/1278307
title: Materials Data on Re2H4O9 by Materials Project

description: Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Re2H4O9 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.76–2.11 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Re–O bond distances ranging from 1.73–1.79 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 0.99 Å. In the third H1+ site, 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. 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ 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 distorted linear geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one H1+ atom.
DOI: 10.17188/1278308
title: Materials Data on H7ClO3 by Materials Project

description: H7O3Cl crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two H7O3Cl ribbons oriented in the (1, 1, 0) direction. there are seven 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- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.95 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 linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.91 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. There are three 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 distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1278309
title: Materials Data on GdHO2 by Materials Project

description: GdOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.51 Å. 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 to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Gd3+ and one H1+ atom.
DOI: 10.17188/1278310
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 hypochlorous acid;tetrahydrate molecules. there are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.39 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 0.97 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 distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 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.