cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705556
title: Materials Data on FeOF 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: 10.17188/1705557
title: Materials Data on CoO2 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: 10.17188/1705558
title: Materials Data on C3N2 by Materials Project

description: C3N2 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.
DOI: 10.17188/1705559
title: Materials Data on Ce(SbPd)2 by Materials Project

description: Ce(PdSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sb atoms. There are four shorter (3.44 Å) and four longer (3.59 Å) Ce–Pd bond lengths. There are four shorter (3.51 Å) and four longer (3.58 Å) Ce–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sb atoms. There are one shorter (2.58 Å) and four longer (2.68 Å) Pd–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.
DOI: 10.17188/1705560
title: Materials Data on NiB12(H3O)12 by Materials Project

description: Ni(H2O)6(BH)12(H2)6(O2)3 crystallizes in the cubic F4_132 space group. The structure is zero-dimensional and consists of ninety-six boranediylradical molecules, forty-eight hydrogen molecules, eight nsvfpfuroxfzjs-uhfffaoysa-n molecules, and sixteen trioxirane molecules.
DOI: 10.17188/1705561
title: Materials Data on LiCrPO4 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: 10.17188/1705562
title: Materials Data on TiH12N3F7 by Materials Project

description: (NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrofluoric acid molecule, one hydrogen molecule, one monofluoroamine molecule, one FH3 cluster, one NH4F cluster, and one TiNH2F3 cluster. In the FH3 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two H1+ atoms. There are one shorter (0.84 Å) and one longer (1.15 Å) H–H bond lengths. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one F1- atom. The H–F bond length is 1.17 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. F1- is bonded in a single-bond geometry to one H1+ atom. In the NH4F cluster, N3- is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 0.91–1.22 Å. There are four 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- and one F1- atom. The H–F bond length is 1.63 Å. 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 F1- atom. The H–F bond length is 1.61 Å. F1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the TiNH2F3 cluster, Ti4+ is bonded in a 1-coordinate geometry to one N3- and two F1- atoms. The Ti–N bond length is 1.44 Å. There is one shorter (1.50 Å) and one longer (2.40 Å) Ti–F bond length. N3- is bonded in a 2-coordinate geometry to one Ti4+, one H1+, and one F1- atom. The N–H bond length is 0.71 Å. The N–F bond length is 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.75 Å) and one longer (1.33 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Ti4+, one N3-, and one H1+ atom.
DOI: 10.17188/1705563
title: Materials Data on LiZrHg2 by Materials Project

description: LiZrHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZrHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.69 Å. Zr is bonded in a linear geometry to two equivalent Hg atoms. Both Zr–Hg bond lengths are 3.00 Å. Hg is bonded in a linear geometry to one Li and one Zr atom.
DOI: 10.17188/1705564
title: Materials Data on Li3Fe4(PO4)6 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: 10.17188/1705566
title: Materials Data on CaH2C2O5 by Materials Project

description: CaC2O4H2O crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.97 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 (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom.
DOI: 10.17188/1705567
title: Materials Data on Li4Ti2Mn4Cr3O18 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: 10.17188/1705569
title: Materials Data on EuN3O14 by Materials Project

description: EuN3O14 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two EuN3O14 ribbons oriented in the (1, 0, 0) direction. Eu is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Eu–O bond distances ranging from 2.46–3.18 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Eu and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Eu and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Eu and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Eu and one O atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Eu and one O atom.
DOI: 10.17188/1705571
title: Materials Data on Fe5(OF4)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: 10.17188/1705572
title: Materials Data on Cu(CO4)2 by Materials Project

description: CuO2(CO2)2O2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and two CuO2 ribbons oriented in the (1, 0, 0) direction. In each CuO2 ribbon, Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.82 Å. O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.39 Å.
DOI: 10.17188/1705573
title: Materials Data on K2PrNb5O15 by Materials Project

description: K2PrNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with two equivalent PrO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.71 Å) Pr–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1705574
title: Materials Data on LiMnF3 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: 10.17188/1705575
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.94 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1705576
title: Materials Data on K2AsPCO7 by Materials Project

description: K2CAsPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.39 Å. As3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.87–2.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one C4+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one As3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1705577
title: Materials Data on IrOs by Materials Project

description: OsIr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os is bonded to six equivalent Os and six equivalent Ir atoms to form OsIr6Os6 cuboctahedra that share corners with eighteen equivalent OsIr6Os6 cuboctahedra, edges with six equivalent OsIr6Os6 cuboctahedra, edges with twelve equivalent IrIr6Os6 cuboctahedra, faces with eight equivalent OsIr6Os6 cuboctahedra, and faces with twelve equivalent IrIr6Os6 cuboctahedra. All Os–Os bond lengths are 2.76 Å. All Os–Ir bond lengths are 2.71 Å. Ir is bonded to six equivalent Os and six equivalent Ir atoms to form IrIr6Os6 cuboctahedra that share corners with eighteen equivalent IrIr6Os6 cuboctahedra, edges with six equivalent IrIr6Os6 cuboctahedra, edges with twelve equivalent OsIr6Os6 cuboctahedra, faces with eight equivalent IrIr6Os6 cuboctahedra, and faces with twelve equivalent OsIr6Os6 cuboctahedra. All Ir–Ir bond lengths are 2.76 Å.
DOI: 10.17188/1705578
title: Materials Data on GaFe4Co8Si3 by Materials Project

description: Fe4Co8GaSi3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.40–2.45 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are a spread of Fe–Co bond distances ranging from 2.43–2.51 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. There are three shorter (2.43 Å) and one longer (2.51 Å) Co–Fe bond lengths. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.51 Å. All Co–Si bond lengths are 2.43 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.47 Å. The Co–Si bond length is 2.39 Å. In the seventh Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. In the eighth Co site, Co is bonded in a body-centered cubic geometry to four equivalent Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Fe bond lengths. There are one shorter (2.44 Å) and three longer (2.45 Å) Co–Si bond lengths. Ga is bonded in a distorted body-centered cubic geometry to eight Co atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Co atoms.
DOI: 10.17188/1705579
title: Materials Data on Sr3FeRuO7 by Materials Project

description: Sr3FeRuO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.77 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one RuO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4Fe2 octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeRu octahedra. The corner-sharing octahedra tilt angles range from 9–54°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with thirteen OSr4FeRu octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ru5+ atom to form OSr5Ru octahedra that share corners with nine OSr4FeRu octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Fe3+ atom to form distorted OSr4FeRu octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4FeRu octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1705580
title: Materials Data on NdAsS by Materials Project

description: NdAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Nd–As bond distances ranging from 3.19–3.28 Å. There are a spread of Nd–S bond distances ranging from 2.88–2.96 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.56–3.05 Å. S2- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids.