cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286152
title: Materials Data on InH7N2OF4 by Materials Project

description: NH2NH3InH2OF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one InH2OF4 framework. In the InH2OF4 framework, In3+ is bonded to one O2- and six F1- atoms to form edge-sharing InOF6 pentagonal bipyramids. The In–O bond length is 2.20 Å. There are a spread of In–F bond distances ranging from 2.08–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.61 Å. O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one In3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent In3+ atoms.
DOI: 10.17188/1286153
title: Materials Data on ZnH20S2(NO7)2 by Materials Project

description: ZnH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one ZnH12(SO7)2 sheet oriented in the (1, 0, 0) direction. In the ZnH12(SO7)2 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.13 Å. There are six 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1286154
title: Materials Data on Na2H4PtC4Br2(N2O)2 by Materials Project

description: Na2PtC4H4Br2(N2O)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to four N3- and two equivalent O2- atoms to form distorted face-sharing NaN4O2 octahedra. There are a spread of Na–N bond distances ranging from 2.52–2.72 Å. There are one shorter (2.42 Å) and one longer (2.44 Å) Na–O bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two Br1- atoms. All Pt–C bond lengths are 2.02 Å. There are one shorter (2.52 Å) and one longer (2.53 Å) Pt–Br bond lengths. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C+3.50+ atom. 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 Na1+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt2- atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1286155
title: Materials Data on KCuPH2O5 by Materials Project

description: KCuPH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.97 Å. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Cu2+, and one P5+ atom.
DOI: 10.17188/1286157
title: Materials Data on NaMn2V3(PbO6)2 by Materials Project

description: NaPb2Mn2V3O12 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.58 Å) and four longer (2.75 Å) Na–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.76 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) Mn–O bond lengths. Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, one Mn2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, one Mn2+, and one Pb2+ atom.
DOI: 10.17188/1286158
title: Materials Data on H6PtN2ClO5 by Materials Project

description: PtN2H6OClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four PtN2H6O clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each PtN2H6O cluster, there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. In the second Pt5+ site, Pt5+ is bonded in a rectangular see-saw-like geometry to two N and two O2- atoms. Both Pt–N bond lengths are 2.07 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) Pt–O bond length. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal non-coplanar geometry to one Pt5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Pt5+ atoms.
DOI: 10.17188/1286159
title: Materials Data on HClO4 by Materials Project

description: HClO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of sixteen HClO4 clusters. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.65 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1286160
title: Materials Data on Al2P2H4O11 by Materials Project

description: (AlPH2O5)4O2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight water molecules and one AlPH2O5 framework. In the AlPH2O5 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are four 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 0.98 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. In the third 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 fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al, one P, and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.
DOI: 10.17188/1286162
title: Materials Data on H18RuC6S3N3ClO3 by Materials Project

description: (CH3)6RuN3S3O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules and two RuN3S3O3Cl clusters. In each RuN3S3O3Cl cluster, Ru4+ is bonded in an octahedral geometry to two N3-, three S2-, and one Cl1- atom. Both Ru–N bond lengths are 2.17 Å. There are two shorter (2.30 Å) and one longer (2.31 Å) Ru–S bond lengths. The Ru–Cl bond length is 2.46 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. The N–N bond length is 1.19 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.18 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.
DOI: 10.17188/1286164
title: Materials Data on CaDyMnSnO6 by Materials Project

description: CaDyMnSnO6 crystallizes in the monoclinic Pc 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 2.31–2.76 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.80 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Sn–O bond distances ranging from 2.02–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Dy3+, one Mn3+, and one Sn4+ atom to form distorted corner-sharing OCaDyMnSn trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Dy3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Dy3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Dy3+, one Mn3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Dy3+, one Mn3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one Dy3+, one Mn3+, and one Sn4+ atom to form distorted corner-sharing OCaDyMnSn tetrahedra.
DOI: 10.17188/1286166
title: Materials Data on Co(Bi5O8)5 (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: 10.17188/1286174
title: Materials Data on K6H6S6N2O23 by Materials Project

description: K6N2H6S6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.17 Å. N3+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.44 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 0.98 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. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the third S+4.67+ site, S+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one N3+, and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.
DOI: 10.17188/1286176
title: Materials Data on ZrH6O3F4 by Materials Project

description: ZrH6O3F4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrH6O3F4 sheet oriented in the (1, 0, 0) direction. Zr4+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.37 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zr4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom.