cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757014
title: Materials Data on NpHgO3 by Materials Project

description: NpHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np4+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.13 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All Hg–O bond lengths are 3.02 Å. O2- is bonded in a linear geometry to two equivalent Np4+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1757015
title: Materials Data on VO2F 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: 10.17188/1757016
title: Materials Data on Al(FeO2)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: 10.17188/1757017
title: Materials Data on Fe2O3F 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: 10.17188/1757018
title: Materials Data on Rb2LiBiI6 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: 10.17188/1757019
title: Materials Data on Li3Fe2P2(CO7)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: 10.17188/1757020
title: Materials Data on CeAl3Au by Materials Project

description: CeAuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All Ce–Au bond lengths are 3.40 Å. There are a spread of Ce–Al bond distances ranging from 3.21–3.57 Å. Au is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.46 Å) and four longer (2.55 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Au atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Ce and two equivalent Au atoms.
DOI: 10.17188/1757021
title: Materials Data on Lu2ReC2 by Materials Project

description: Lu2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to five C atoms to form a mixture of corner and edge-sharing LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.45–2.53 Å. In the second Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.94–2.03 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Lu and two equivalent Re atoms to form a mixture of corner and edge-sharing CLu4Re2 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. In the second C site, C is bonded to five Lu and one Re atom to form a mixture of corner and edge-sharing CLu5Re octahedra. The corner-sharing octahedra tilt angles range from 2–37°.
DOI: 10.17188/1757022
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and five Mg atoms. There are one shorter (3.93 Å) and two longer (4.10 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.55–3.67 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to seven Sr and six Mg atoms. There are a spread of Sr–Sr bond distances ranging from 3.91–4.08 Å. There are a spread of Sr–Mg bond distances ranging from 3.69–4.04 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to two equivalent Sr and six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.64–3.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. There are one shorter (3.13 Å) and two longer (3.30 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Sr and three Mg atoms. Both Mg–Mg bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to five Sr and four Mg atoms.
DOI: 10.17188/1757023
title: Materials Data on SrWO3 by Materials Project

description: SrWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Sr–O bond lengths are 2.90 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Sr2+ and two equivalent W4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1757024
title: Materials Data on V5CoO12 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: 10.17188/1757025
title: Materials Data on H2RuN2Cl5O by Materials Project

description: RuH2OCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four RuH2OCl5 clusters. In each RuH2OCl5 cluster, Ru5+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Ru–O bond length is 2.17 Å. There are a spread of Ru–Cl bond distances ranging from 2.24–2.32 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 0.98 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. O2- is bonded in a distorted bent 120 degrees geometry to one Ru5+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru5+ atom.
DOI: 10.17188/1757027
title: Materials Data on Li2Ni5O7 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: 10.17188/1757028
title: Materials Data on YFe3(BO3)4 by Materials Project

description: YFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1757029
title: Materials Data on KBi3S5 by Materials Project

description: KBi3S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five S2- atoms to form distorted KS5 square pyramids that share corners with five BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of K–S bond distances ranging from 3.20–3.39 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, a cornercorner with one KS5 square pyramid, edges with nine BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–S bond distances ranging from 2.72–3.04 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–S bond distances ranging from 2.78–2.94 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent KS5 square pyramids, edges with six BiS6 octahedra, and edges with two equivalent KS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–S bond distances ranging from 2.67–3.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SK2Bi3 square pyramids that share a cornercorner with one SKBi5 octahedra, corners with four equivalent SK2Bi3 square pyramids, edges with two equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded to one K1+ and five Bi3+ atoms to form SKBi5 octahedra that share a cornercorner with one SK2Bi3 square pyramid, edges with four equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent K1+ and three Bi3+ atoms to form SK2Bi3 square pyramids that share corners with four equivalent SK2Bi3 square pyramids, edges with two equivalent SKBi5 octahedra, and edges with four SK2Bi3 square pyramids.
DOI: 10.17188/1757030
title: Materials Data on Mg5Hg by Materials Project

description: Mg5Hg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with eighteen equivalent MgMg10Hg2 cuboctahedra, edges with four equivalent HgMg12 cuboctahedra, edges with fourteen MgMg10Hg2 cuboctahedra, faces with four equivalent HgMg12 cuboctahedra, and faces with sixteen MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.18 Å. Both Mg–Hg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with nine equivalent MgMg9Hg3 cuboctahedra, corners with nine equivalent HgMg12 cuboctahedra, edges with eighteen MgMg10Hg2 cuboctahedra, faces with three equivalent HgMg12 cuboctahedra, and faces with seventeen MgMg10Hg2 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Hg bond lengths are 3.12 Å. Hg is bonded to twelve Mg atoms to form HgMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Hg3 cuboctahedra, edges with six equivalent HgMg12 cuboctahedra, edges with twelve equivalent MgMg10Hg2 cuboctahedra, faces with two equivalent HgMg12 cuboctahedra, and faces with eighteen MgMg10Hg2 cuboctahedra.
DOI: 10.17188/1757031
title: Materials Data on Cr4CdCuO8 by Materials Project

description: Cr4CuCdO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent CdO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Cr–O bond lengths. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–O bond lengths are 2.06 Å. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted OCr3Cd tetrahedra that share corners with three equivalent OCr3Cd tetrahedra, corners with nine equivalent OCr3Cu trigonal pyramids, and edges with three equivalent OCr3Cd tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form distorted OCr3Cu trigonal pyramids that share corners with nine equivalent OCr3Cd tetrahedra, corners with three equivalent OCr3Cu trigonal pyramids, and edges with three equivalent OCr3Cu trigonal pyramids.
DOI: 10.17188/1757033
title: Materials Data on ZnN6 by Materials Project

description: ZnN6 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Zn2+ is bonded to four N+0.33- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.06 Å. There are eight inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.15 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom.
DOI: 10.17188/1757034
title: Materials Data on Gd2AgHg by Materials Project

description: Gd2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Gd–Ag bond lengths are 3.22 Å. All Gd–Hg bond lengths are 3.22 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1757035
title: Materials Data on LiV(CO3)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: 10.17188/1757036
title: Materials Data on ThFe4Co by Materials Project

description: ThFe4Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Fe and three equivalent Co atoms. There are a spread of Th–Fe bond distances ranging from 2.92–3.25 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Th–Co bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th, six Fe, and three equivalent Co atoms to form distorted FeTh3Fe6Co3 cuboctahedra that share corners with nine equivalent CoTh3Fe9 cuboctahedra, corners with twelve FeTh4Fe6Co2 cuboctahedra, edges with six equivalent FeTh3Fe6Co3 cuboctahedra, faces with three equivalent CoTh3Fe9 cuboctahedra, and faces with twenty FeTh3Fe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh3Fe6Co3 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. There are three shorter (2.53 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form distorted FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh4Fe6Co2 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. Both Fe–Co bond lengths are 2.50 Å. Co is bonded to three equivalent Th and nine Fe atoms to form distorted CoTh3Fe9 cuboctahedra that share corners with twenty-one FeTh3Fe6Co3 cuboctahedra, edges with six equivalent CoTh3Fe9 cuboctahedra, faces with two equivalent CoTh3Fe9 cuboctahedra, and faces with twenty-one FeTh3Fe6Co3 cuboctahedra.
DOI: 10.17188/1757037
title: Materials Data on ZnMo(NO2)4 by Materials Project

description: ZnMoO8(N2)2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, two MoO8 clusters, and two zinc dust molecules. In each MoO8 cluster, Mo6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (1.99 Å) and four longer (2.02 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom.
DOI: 10.17188/1757038
title: Materials Data on Li3V3FeO8 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: 10.17188/1757039
title: Materials Data on TaCl3 by Materials Project

description: TaCl3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight TaCl3 clusters. Ta3+ is bonded to five Cl1- atoms to form corner-sharing TaCl5 square pyramids. There are one shorter (2.40 Å) and four longer (2.44 Å) Ta–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta3+ atoms.