cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286344
title: Materials Data on ErP2H7O10 by Materials Project

description: ErP2H7O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.48 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one H1+, and one O2- atom.
DOI: 10.17188/1286345
title: Materials Data on TeP6H30(NO4)6 by Materials Project

description: (NH4)6P6Te(HO4)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of eighteen ammonium molecules and three P6Te(HO4)6 sheets oriented in the (0, 0, 1) direction. In each P6Te(HO4)6 sheet, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1286346
title: Materials Data on H8C2SeS2(N2Cl)2 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: 10.17188/1286347
title: Materials Data on CsH24Rh(SO10)2 by Materials Project

description: CsRhH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted cuboctahedral geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.27 Å. Rh3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Rh–O bond lengths are 2.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rh3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom.
DOI: 10.17188/1286348
title: Materials Data on Ba3AlHO4 by Materials Project

description: Ba3AlO4H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (2.96 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent H1- and six O2- atoms. There are one shorter (2.88 Å) and one longer (3.04 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Al–O bond length. H1- is bonded to six Ba2+ atoms to form distorted corner-sharing HBa6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ atom.
DOI: 10.17188/1286349
title: Materials Data on K2Zr2ZnH12(OF2)6 by Materials Project

description: K2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.90 Å) and one longer (3.16 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–3.18 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.02–2.20 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.15 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Zr4+ atom.
DOI: 10.17188/1286350
title: Materials Data on H8Se2N2O5 by Materials Project

description: (NH4)2Se2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Se2O5 clusters. In each Se2O5 cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se2- atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1286352
title: Materials Data on As2PHO6 by Materials Project

description: As2PHO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2PHO6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.83–2.57 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.81–2.54 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two As3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.
DOI: 10.17188/1286353
title: Materials Data on KPH2O3 by Materials Project

description: KH(PO3H) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KPHO3 framework. In the KPHO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one K1+ and two equivalent P5+ atoms.
DOI: 10.17188/1286354
title: Materials Data on H8C2SeS2(BrN2)2 by Materials Project

description: C2N4H8SeS2BrBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two C2N4H8SeS2Br ribbons oriented in the (0, 0, 1) direction. In each C2N4H8SeS2Br ribbon, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. In the second C3+ site, C3+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. There is one shorter (1.26 Å) and one longer (1.50 Å) C–N bond length. The C–S bond length is 1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br2+ atom. The H–Br bond length is 2.19 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br2+ atom. The H–Br bond length is 2.21 Å. Se2- is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Se–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. In the second S2- site, S2- is bonded in a water-like geometry to one C3+ and one Se2- atom. Br2+ is bonded in a 2-coordinate geometry to two H1+ atoms.
DOI: 10.17188/1286356
title: Materials Data on H24C8S(NO2)2 by Materials Project

description: (C4H12N)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two sulfuric acid molecules and four tetramethylammonium molecules.
DOI: 10.17188/1286357
title: Materials Data on CaZn2(H5O4)2 by Materials Project

description: CaZn2(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Zn–O bond distances ranging from 1.97–2.08 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 (1.70 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 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 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three H1+ atoms.
DOI: 10.17188/1286358
title: Materials Data on CdH6(SO4)4 by Materials Project

description: CdH6(S2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one CdH6(S2O7)2 framework. In the CdH6(S2O7)2 framework, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 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 1.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.82 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom.
DOI: 10.17188/1286360
title: Materials Data on U(BH4)4 by Materials Project

description: U(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two U(BH4)4 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 10-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of U–H bond distances ranging from 2.28–2.40 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.25 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one U4+ and one B3- atom.
DOI: 10.17188/1286361
title: Materials Data on H13Se2N3O8 by Materials Project

description: NH4H9Se2(NO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four H9Se2(NO4)2 clusters. In each H9Se2(NO4)2 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.75 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom.