cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749497
title: Materials Data on Cr5NiS8 by Materials Project

description: Cr5NiS8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent NiS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.47 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ni–S bond distances ranging from 2.38–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.80+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.80+ atoms. In the third S2- site, S2- is bonded to four Cr+2.80+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.80+ and one Ni2+ atom.
DOI: 10.17188/1749498
title: Materials Data on Sn5(W4O11)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: 10.17188/1749499
title: Materials Data on UNF5 by Materials Project

description: UNF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of U–F bond distances ranging from 2.00–2.49 Å. N1- is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of N–F bond distances ranging from 2.93–3.13 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one U6+ and two equivalent N1- atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one U6+ and one N1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one U6+ and one N1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent U6+ and one N1- atom.
DOI: 10.17188/1749500
title: Materials Data on ScF3 by Materials Project

description: ScF3 is alpha Rhenium trioxide-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1749501
title: Materials Data on LiFe(Si2O5)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: 10.17188/1749502
title: Materials Data on Fe(CoN)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: 10.17188/1749504
title: Materials Data on K2MgP2WO10 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: 10.17188/1749505
title: Materials Data on PrUN2 by Materials Project

description: UPrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent PrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) U–N bond lengths. Pr3+ is bonded to six N3- atoms to form PrN6 octahedra that share corners with six equivalent PrN6 octahedra, edges with four equivalent PrN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.52 Å) Pr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Pr3+ atoms to form a mixture of corner and edge-sharing NPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form NPr4U2 octahedra that share corners with six equivalent NPr4U2 octahedra and edges with twelve NPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1749506
title: Materials Data on Pm3Ti by Materials Project

description: Pm3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Ti atoms to form distorted PmPm8Ti4 cuboctahedra that share corners with twelve equivalent PmPm8Ti4 cuboctahedra, edges with eight equivalent TiPm12 cuboctahedra, edges with sixteen equivalent PmPm8Ti4 cuboctahedra, faces with four equivalent TiPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Ti4 cuboctahedra. All Pm–Pm bond lengths are 3.46 Å. All Pm–Ti bond lengths are 3.46 Å. Ti is bonded to twelve equivalent Pm atoms to form TiPm12 cuboctahedra that share corners with twelve equivalent TiPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Ti4 cuboctahedra, faces with six equivalent TiPm12 cuboctahedra, and faces with twelve equivalent PmPm8Ti4 cuboctahedra.
DOI: 10.17188/1749508
title: Materials Data on HoPu3 by Materials Project

description: Pu3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen equivalent PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.39–3.51 Å. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve equivalent PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. Ho is bonded to twelve Pu atoms to form HoPu12 cuboctahedra that share corners with six equivalent HoPu12 cuboctahedra, corners with twelve PuHo4Pu8 cuboctahedra, edges with eighteen PuHo4Pu8 cuboctahedra, faces with eight equivalent HoPu12 cuboctahedra, and faces with twelve PuHo4Pu8 cuboctahedra.
DOI: 10.17188/1749509
title: Materials Data on CaFe2BiO6 by Materials Project

description: CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.
DOI: 10.17188/1749510
title: Materials Data on VS2NO9 by Materials Project

description: (VS2O9)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonia molecules and two VS2O9 sheets oriented in the (0, 0, 1) direction. In each VS2O9 sheet, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.46 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ 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 150 degrees geometry to one V5+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom.
DOI: 10.17188/1749511
title: Materials Data on InCuNi2 by Materials Project

description: Ni2CuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2CuIn ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a linear geometry to one Cu and one In atom. The Ni–Cu bond length is 2.30 Å. The Ni–In bond length is 2.42 Å. Cu is bonded in a linear geometry to two equivalent Ni atoms. In is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1749512
title: Materials Data on BaEu3 by Materials Project

description: BaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Eu atoms to form BaEu12 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with eight equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen equivalent EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and eight longer (4.13 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form EuBa4Eu8 cuboctahedra that share corners with twelve equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and four longer (4.13 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ba and eight equivalent Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent EuBa4Eu8 cuboctahedra, corners with eight equivalent BaEu12 cuboctahedra, edges with twenty-four EuBa4Eu8 cuboctahedra, faces with six equivalent BaEu12 cuboctahedra, and faces with twelve EuBa4Eu8 cuboctahedra.
DOI: 10.17188/1749513
title: Materials Data on Th(NF2)4 by Materials Project

description: ThF4(NF)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight monofluoroamine molecules and one ThF4 ribbon oriented in the (1, 0, 0) direction. In the ThF4 ribbon, Th4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Th–F bond distances ranging from 2.11–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1749514
title: Materials Data on MoSO6 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: 10.17188/1749515
title: Materials Data on VCu12Sn(AsS8)2 by Materials Project

description: VCu12Sn(AsS8)2 is Stannite-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All V–S bond lengths are 2.21 Å. There are two inequivalent Cu+1.08+ sites. In the first Cu+1.08+ site, Cu+1.08+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one SnS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.33 Å. In the second Cu+1.08+ site, Cu+1.08+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, a cornercorner with one SnS4 tetrahedra, corners with two equivalent AsS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.32 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.47 Å. As5+ is bonded to four equivalent S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All As–S bond lengths are 2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.08+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded to three Cu+1.08+ and one As5+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to one V5+ and three Cu+1.08+ atoms to form corner-sharing SVCu3 tetrahedra.
DOI: 10.17188/1749516
title: Materials Data on Dy4Ge6Rh7 by Materials Project

description: Dy4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to six equivalent Rh and six equivalent Ge atoms to form DyGe6Rh6 cuboctahedra that share corners with twelve equivalent DyGe6Rh6 cuboctahedra, faces with six equivalent DyGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Dy–Rh bond lengths are 2.98 Å. All Dy–Ge bond lengths are 3.03 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent DyGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.70 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Rh atoms.
DOI: 10.17188/1749517
title: Materials Data on Zr2V3Si by Materials Project

description: Zr2V3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent V and three equivalent Si atoms. There are three shorter (3.02 Å) and six longer (3.06 Å) Zr–V bond lengths. All Zr–Si bond lengths are 3.00 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Si atoms to form VZr6V4Si2 cuboctahedra that share corners with four equivalent SiZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Si2 cuboctahedra, edges with six equivalent VZr6V4Si2 cuboctahedra, faces with six equivalent SiZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Si2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.68 Å) V–V bond lengths. Both V–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Zr and six equivalent V atoms to form SiZr6V6 cuboctahedra that share corners with twelve equivalent VZr6V4Si2 cuboctahedra, edges with six equivalent SiZr6V6 cuboctahedra, faces with two equivalent SiZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Si2 cuboctahedra.
DOI: 10.17188/1749518
title: Materials Data on RbBiF3 by Materials Project

description: RbBiF3 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one RbBiF3 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.81 Å. Bi2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.42 Å) and four longer (2.62 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing FRb2Bi2 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Bi2+ atoms to form a mixture of edge and corner-sharing FBi4 tetrahedra.
DOI: 10.17188/1749519
title: Materials Data on Nb4WC5 by Materials Project

description: Nb4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.24 Å) and three longer (2.26 Å) Nb–C bond lengths. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.20 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+4.50+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Nb+4.50+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Nb+4.50+ and three equivalent W2+ atoms to form a mixture of corner and edge-sharing CNb3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1749520
title: Materials Data on Li3V3P8O29 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