cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278604
title: Materials Data on H5ClO6 by Materials Project

description: H5O6Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two H5O6Cl ribbons oriented in the (0, 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 (1.59 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 (1.72 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 (1.12 Å) and one longer (1.32 Å) H–O bond length. In the fourth 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 fifth 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 six 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 1.45 Å. 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 1.48 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the sixth 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.
DOI: 10.17188/1278605
title: Materials Data on V3H5O8 (SG:1) 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: 10.17188/1278606
title: Materials Data on H5ClO6 by Materials Project

description: H5O2ClO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate 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 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278609
title: Materials Data on H5ClO6 (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: 10.17188/1278612
title: Materials Data on Sr(H8O5)2 by Materials Project

description: Sr(H8O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sr(H8O5)2 sheets oriented in the (0, 0, 1) direction. Sr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.67 Å. There are eight 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 two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourth 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 fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms.
DOI: 10.17188/1278613
title: Materials Data on H3NO4 by Materials Project

description: NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two NH3O4 sheets oriented in the (0, 1, 0) direction. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first 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. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees 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 bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1278614
title: Materials Data on H3NO4 by Materials Project

description: NH3O4 is Ammonia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrogen hydrate molecules and four nitric acid molecules.
DOI: 10.17188/1278616
title: Materials Data on H3NO4 (SG:33) 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: 10.17188/1278620
title: Materials Data on Ba(H8O5)2 by Materials Project

description: Ba(H8O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba(H8O5)2 sheets 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 2.80–2.85 Å. There are eight 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 (1.61 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 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 fourth 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 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 (1.63 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. 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 water-like geometry to one Ba and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ba and two H atoms.
DOI: 10.17188/1278627
title: Materials Data on H3NO4 by Materials Project

description: NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.37 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 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 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ 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.
DOI: 10.17188/1278633
title: Materials Data on MnHO2 (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: 10.17188/1278635
title: Materials Data on MnHO2 (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: 10.17188/1278640
title: Materials Data on H6N4O9 by Materials Project

description: NHN(OH)3(HNO3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ncimech_000224 molecules, and four nitric acid molecules.
DOI: 10.17188/1278641
title: Materials Data on FeHO2 (SG:87) 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: 10.17188/1278642
title: Materials Data on Pr(HO)3 by Materials Project

description: Pr(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.54–2.59 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Pr3+ and one H1+ atom.
DOI: 10.17188/1278654
title: Materials Data on FeHO2 (SG:1) 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: 10.17188/1278655
title: Materials Data on FeHO2 (SG:87) 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: 10.17188/1278656
title: Materials Data on Nd(HO)3 (SG:11) 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: 10.17188/1278657
title: Materials Data on As3HO6 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: 10.17188/1278658
title: Materials Data on H6N4O9 by Materials Project

description: NH3(HNO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules and six nitric acid molecules.
DOI: 10.17188/1278659
title: Materials Data on In(HO)3 by Materials Project

description: In(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.19 Å) and four longer (2.21 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All In–O bond lengths are 2.21 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 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent In3+ and one H1+ atom.
DOI: 10.17188/1278660
title: Materials Data on In(HO)3 by Materials Project

description: In(OH)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.20 Å) and two longer (2.22 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All In–O bond lengths are 2.21 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 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent In3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom.
DOI: 10.17188/1278661
title: Materials Data on Yb(HO)3 by Materials Project

description: Yb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.45–2.47 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 O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom.
DOI: 10.17188/1278662
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1278663
title: Materials Data on CsH3O2 by Materials Project

description: CsH3O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent H1+ atoms.
DOI: 10.17188/1278664
title: Materials Data on Yb(HO)3 by Materials Project

description: Yb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.57 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 O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Yb3+ and one H1+ atom.
DOI: 10.17188/1278665
title: Materials Data on FeHO2 (SG:82) 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: 10.17188/1278666
title: Materials Data on Yb(HO)3 (SG:176) 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