cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278501
title: Materials Data on H7NO6 by Materials Project

description: NH7O6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four NH7O6 clusters. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278502
title: Materials Data on Sr(H2O3)2 by Materials Project

description: Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to one H and nine O atoms. The Sr–H bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.61–3.06 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 Sr and one O atom. The H–O bond length is 0.98 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 linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr, one H, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr, one H, and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one O atom.
DOI: 10.17188/1278503
title: Materials Data on Ba(HO2)2 by Materials Project

description: Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.14 Å) and one longer (1.32 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom.
DOI: 10.17188/1278504
title: Materials Data on Ta2H4O7 by Materials Project

description: H4OTa2O6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of eight water molecules and one HTaO3 framework. In the HTaO3 framework, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. 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 bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom.
DOI: 10.17188/1278505
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ba(H2O3)2 ribbons oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.85 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms.
DOI: 10.17188/1278507
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.92 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 distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom.
DOI: 10.17188/1278508
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.94 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to two H and ten O atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one Ba and one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms.
DOI: 10.17188/1278510
title: Materials Data on Ce(HO)3 by Materials Project

description: Ce(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.53 Å) and three longer (2.61 Å) Ce–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 single-bond geometry to three equivalent Ce3+ and one H1+ atom.
DOI: 10.17188/1278511
title: Materials Data on HIO3 (SG:19) 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: 10.17188/1278512
title: Materials Data on Ta2H4O7 by Materials Project

description: H4OTa2O6 is Upper Bainite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight H4O clusters and one TaO3 framework. In each H4O cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. O2- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1278513
title: Materials Data on H5NO by Materials Project

description: NH4OH is alpha Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four water molecules.
DOI: 10.17188/1278514
title: Materials Data on H5NO by Materials Project

description: NH4OH is alpha Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four water molecules.
DOI: 10.17188/1278515
title: Materials Data on HI3O8 by Materials Project

description: HI3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two I5+ atoms. There is one shorter (1.97 Å) and one longer (2.02 Å) O–I bond length. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.87 Å) and one longer (2.34 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.67 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.45 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.54 Å) O–I bond lengths. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms.
DOI: 10.17188/1278516
title: Materials Data on V3(HO2)4 (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: 10.17188/1278517
title: Materials Data on H7NO6 by Materials Project

description: NH7O6NO3H7O3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two H7O3 clusters, and two NH7O6 clusters. In each H7O3 cluster, 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.27 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the seventh 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 trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In each NH7O6 cluster, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.25 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278518
title: Materials Data on Te(HO)6 by Materials Project

description: Te(OH)6 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Te(OH)6 sheets oriented in the (0, 0, 1) direction. 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 0.99 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 (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one Te6+ atom.
DOI: 10.17188/1278519
title: Materials Data on H7NO6 by Materials Project

description: NH5O5NO3H9O4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two hydrogen tetrahydrate molecules; two nitric acid molecules; and two NH5O5 ribbons oriented in the (1, 0, 0) direction. In each NH5O5 ribbon, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.43 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278520
title: Materials Data on Te(HO)6 by Materials Project

description: Te(OH)6 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Te(OH)6 clusters. 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 0.96 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. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.87 Å) and four longer (1.95 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1278521
title: Materials Data on Co(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: 10.17188/1278522
title: Materials Data on Co(HO)2 (SG:156) 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