cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278311
title: Materials Data on ScHO2 by Materials Project

description: ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 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 Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1278312
title: Materials Data on H7ClO3 by Materials Project

description: H7O3Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.16 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 1.01 Å. The H–Cl bond length is 2.01 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. 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 (1.11 Å) and one longer (1.35 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar 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 1-coordinate geometry to four H1+ atoms.
DOI: 10.17188/1278313
title: Materials Data on AlHO2 by Materials Project

description: AlOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. H1+ is bonded in a distorted single-bond 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 to three equivalent Al3+ and one H1+ atom to form corner-sharing OAl3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1278320
title: Materials Data on H3ClO5 by Materials Project

description: H3OClO4 is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 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. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278321
title: Materials Data on H3ClO5 (SG:62) 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: 10.17188/1278322
title: Materials Data on H7ClO3 by Materials Project

description: H5O2H7O3ClH2OCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrochloric acid, monohydrate molecule; one molecular hydrogen;dihydrate molecule; and one H7O3Cl cluster. In the H7O3Cl 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 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 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 1.88 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.29 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 single-bond geometry to one H1+ atom.
DOI: 10.17188/1278323
title: Materials Data on H3ClO5 by Materials Project

description: H3OClO4 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one hydrogen hydrate molecule, one ClO4 cluster, and three H3OClO4 clusters. In the ClO4 cluster, there are three inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H3OClO4 cluster, 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 linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. 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 bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 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 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278324
title: Materials Data on H5IO6 by Materials Project

description: H5IO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two H5IO6 ribbons oriented in the (1, 0, 1) direction. there are five inequivalent H sites. In the first 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 second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a trigonal planar geometry to two H and one I atom. The O–I bond length is 1.83 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1278325
title: Materials Data on H3ClO5 by Materials Project

description: H3OClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two H3OClO4 sheets oriented in the (0, 0, 1) direction. 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the second O site, O is bonded in a water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.48 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 bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth 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 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278326
title: Materials Data on Cu(HO)2 by Materials Project

description: Cu(OH)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu(OH)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.35 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.
DOI: 10.17188/1278327
title: Materials Data on Cu(HO)2 by Materials Project

description: Cu(OH)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cu(OH)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.26 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.
DOI: 10.17188/1278328
title: Materials Data on Sr(HO)2 by Materials Project

description: Sr(OH)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.57 Å. There are a spread of Sr–O bond distances ranging from 2.54–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.56 Å. There are a spread of Sr–O bond distances ranging from 2.50–2.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Sr2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Sr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Sr2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Sr2+ and one H1+ atom.
DOI: 10.17188/1278329
title: Materials Data on H5IO6 (SG:14) 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: 10.17188/1278330
title: Materials Data on Sr(HO)2 (SG:62) 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: 10.17188/1278331
title: Materials Data on ScHO2 by Materials Project

description: ScOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.26 Å. There are a spread of Sc–O bond distances ranging from 2.00–2.20 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.25 Å. There are a spread of Sc–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two Sc3+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 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 Sc3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1278332
title: Materials Data on Sr2CuTeO6 by Materials Project

description: Sr2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.74 Å) Sr–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are four shorter (2.00 Å) and two longer (2.42 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1278333
title: Materials Data on P(HO)3 by Materials Project

description: H3PO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four H3PO3 ribbons oriented in the (1, 0, 0) and (0, 1, 0) directions. In two of the H3PO3 ribbons, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ 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 second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.33+ site, H+0.33+ 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 bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two H+0.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.33+ atom. In two of the H3PO3 ribbons, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ 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 distorted water-like geometry to one P5+ and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.33+ atoms.
DOI: 10.17188/1278335
title: Materials Data on LiH3O2 by Materials Project

description: LiOHH2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiOHH2O sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 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 (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the 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 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 to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and two H1+ atoms.
DOI: 10.17188/1278337
title: Materials Data on P(HO)3 by Materials Project

description: H3PO3 is alpha Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight phosphorous acid molecules.
DOI: 10.17188/1278338
title: Materials Data on FeHO2 (SG:62) 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