cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288350
title: Materials Data on Li2Cr2H4O9 by Materials Project

description: Li2Cr2H4O9 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two Li2Cr2H4O9 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.82 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.77 Å. There are four 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 (1.69 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. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1288351
title: Materials Data on FeH6SO6 by Materials Project

description: FeH6SO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeH6SO6 sheet oriented in the (1, 0, 0) direction. Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.26 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 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 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 0.99 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. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Fe2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.
DOI: 10.17188/1288352
title: Materials Data on Na3Cr2P2O8F3 (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: 10.17188/1288353
title: Materials Data on FeH8(ClO2)2 by Materials Project

description: FeCl2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 13478-10-9 molecules. Fe2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.11 Å) and two longer (2.13 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.55 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 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 0.99 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.
DOI: 10.17188/1288355
title: Materials Data on Ba4La6Mn(Co3O10)3 (SG:123) 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: 10.17188/1288364
title: Materials Data on KAl2NiP3(H2O7)2 (SG:15) 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: 10.17188/1288365
title: Materials Data on V2P2H6PbO14 (SG:9) 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: 10.17188/1288367
title: Materials Data on CoH14N5O9 by Materials Project

description: CoNH5O6(NH3)3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four nitric acid molecules, and two CoNH5O6 clusters. In each CoNH5O6 cluster, Co3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. N+0.20+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five 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 1.00 Å. 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 (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one N+0.20+ and one H1+ atom.
DOI: 10.17188/1288368
title: Materials Data on CrP2H16N3O10 (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: 10.17188/1288369
title: Materials Data on ThMg2 by Materials Project

description: ThMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Th atoms to form a mixture of corner, edge, and face-sharing MgTh6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Th bond lengths are 3.55 Å. Th is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Th atoms. All Th–Th bond lengths are 3.70 Å.
DOI: 10.17188/1288370
title: Materials Data on Ni2P2O7 by Materials Project

description: Ni2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.05–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom.
DOI: 10.17188/1288371
title: Materials Data on K3Fe3P4H2O17 (SG:52) 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: 10.17188/1288374
title: Materials Data on RbFeH4Cl3O2 by Materials Project

description: RbFeH4O2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.64 Å. Fe2+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing FeCl4O2 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Fe–O bond lengths are 2.15 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Fe–Cl bond lengths. 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 0.99 Å. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Fe2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Fe2+ atom.
DOI: 10.17188/1288375
title: Materials Data on VH8C2N2O6F (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: 10.17188/1288376
title: Materials Data on CrH20S2(NO7)2 by Materials Project

description: CrH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two CrH12(SO7)2 clusters. In each CrH12(SO7)2 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.41 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 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 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. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ 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 single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1288377
title: Materials Data on CoH17S2N5ClO4 (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: 10.17188/1288378
title: Materials Data on CaH8(BrO6)2 by Materials Project

description: (CaH3O8Br)2(H2O)2(H3O2Br)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; two hypobromous acid;hydrate molecules; two water molecules; and one CaH3O8Br ribbon oriented in the (1, 0, 0) direction. In the CaH3O8Br ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.71 Å. There are three 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 0.97 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. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 2.21 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.36 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 1.91 Å. Br is bonded in a linear geometry to two O atoms.
DOI: 10.17188/1288379
title: Materials Data on Mo12PH24C6N3O40 (SG:166) 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: 10.17188/1288380
title: Materials Data on CoPH3O4 (SG:29) 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: 10.17188/1288381
title: Materials Data on Ba3(Mo9O14)2 (SG:4) 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: 10.17188/1288382
title: Materials Data on CoMo8H36C8(NO16)2 (SG:15) 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: 10.17188/1288383
title: Materials Data on KBaCr2(PO4)3 (SG:4) 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: 10.17188/1288384
title: Materials Data on CoH19S3N5O11 (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: 10.17188/1288385
title: Materials Data on V2Cu3H6O11 (SG:12) 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: 10.17188/1288386
title: Materials Data on Gd2(MoO4)3 (SG:113) 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: 10.17188/1288387
title: Materials Data on MnP2(H4O5)2 (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: 10.17188/1288389
title: Materials Data on Sr10Fe4Co(MoO6)5 (SG: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