cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753993
title: Materials Data on Ba2Ge(Sb2S5)2 by Materials Project

description: Ba2Ge(Sb2S5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.57 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent SbS5 square pyramids. All Ge–S bond lengths are 2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent GeS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.49–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ge4+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two Sb3+ atoms.
DOI: 10.17188/1753994
title: Materials Data on Yb3Sn by Materials Project

description: Yb3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a distorted see-saw-like geometry to four equivalent Sn atoms. There are two shorter (3.41 Å) and two longer (3.52 Å) Yb–Sn bond lengths. Sn is bonded to twelve equivalent Yb atoms to form a mixture of face and corner-sharing SnYb12 cuboctahedra.
DOI: 10.17188/1753995
title: Materials Data on TmCuGe by Materials Project

description: TmCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing TmCu6Ge6 cuboctahedra. All Tm–Cu bond lengths are 3.03 Å. All Tm–Ge bond lengths are 3.03 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Cu atoms.
DOI: 10.17188/1753996
title: Materials Data on BaAg2 by Materials Project

description: BaAg2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.72 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ba and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.25 Å.
DOI: 10.17188/1753997
title: Materials Data on MnOF 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: 10.17188/1754000
title: Materials Data on Ba2CdIn by Materials Project

description: Ba2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent In atoms. All Ba–Cd bond lengths are 3.69 Å. All Ba–In bond lengths are 3.69 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1754001
title: Materials Data on K2RbSbBr6 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: 10.17188/1754002
title: Materials Data on LiCoSiO4 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: 10.17188/1754004
title: Materials Data on CsK2TlF6 by Materials Project

description: (K)2CsTlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsTlF6 framework. In the CsTlF6 framework, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.77 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a linear geometry to one Cs1+ and one Tl3+ atom.
DOI: 10.17188/1754005
title: Materials Data on Li2Mn(PO3)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: 10.17188/1754006
title: Materials Data on HfScGe4 by Materials Project

description: ScHfGe4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.79–3.12 Å. Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.13 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.71 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Ge atoms.
DOI: 10.17188/1754007
title: Materials Data on Li2FeF5 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: 10.17188/1754008
title: Materials Data on SiO2 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: 10.17188/1754010
title: Materials Data on CoHgS4 by Materials Project

description: CoHgS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent S1- atoms. All Co–S bond lengths are 2.08 Å. Hg2+ is bonded in a square co-planar geometry to four equivalent S1- atoms. All Hg–S bond lengths are 2.59 Å. S1- is bonded in a distorted water-like geometry to one Co2+ and one Hg2+ atom.
DOI: 10.17188/1754011
title: Materials Data on Li2NdPb by Materials Project

description: Li2NdPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Pb atoms. All Li–Nd bond lengths are 3.04 Å. All Li–Pb bond lengths are 3.04 Å. Nd is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Pb atoms. All Nd–Pb bond lengths are 3.51 Å. Pb is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Nd atoms.
DOI: 10.17188/1754012
title: Materials Data on La4MnS6O 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: 10.17188/1754013
title: Materials Data on CaLaFeSbO6 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: 10.17188/1754014
title: Materials Data on CrNF4 by Materials Project

description: (CrF4)2N2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of four ammonia molecules and one CrF4 sheet oriented in the (0, 0, 1) direction. In the CrF4 sheet, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.77 Å) and four longer (1.93 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr3+ atom.
DOI: 10.17188/1754017
title: Materials Data on Li2TiFe2O5 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: 10.17188/1754018
title: Materials Data on Sm2ScSi2 by Materials Project

description: Sm2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.03 Å) and four longer (3.10 Å) Sm–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1754019
title: Materials Data on Li2Ni(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: 10.17188/1754020
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrSn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Sn atoms to form distorted corner-sharing ZrSn2 cuboctahedra. Both Zr–Sn bond lengths are 3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Zr and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.43 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms.
DOI: 10.17188/1754021
title: Materials Data on LiGaO2 by Materials Project

description: LiGaO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Li–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra, edges with four equivalent GaO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.12 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing OLi4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ga3+ atoms to form OLi2Ga4 octahedra that share corners with six equivalent OLi2Ga4 octahedra and edges with twelve OLi4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754022
title: Materials Data on K2RbNdCl6 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: 10.17188/1754023
title: Materials Data on Ce2CuGe3 by Materials Project

description: Ce2CuGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to three equivalent Cu and nine Ge atoms to form a mixture of edge and face-sharing CeCu3Ge9 cuboctahedra. All Ce–Cu bond lengths are 3.16 Å. There are three shorter (3.16 Å) and six longer (3.18 Å) Ce–Ge bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.47 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms.
DOI: 10.17188/1754024
title: Materials Data on Pr3Fe5O12 by Materials Project

description: Pr3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Fe3+ atoms.
DOI: 10.17188/1754025
title: Materials Data on La3NdZr4O14 by Materials Project

description: NdLa3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Zr4+ atoms.
DOI: 10.17188/1754026
title: Materials Data on Na2PrSiO5 by Materials Project

description: Na2PrSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. Pr4+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with two equivalent PrO8 hexagonal bipyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent PrO8 hexagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.43–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Pr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1754028
title: Materials Data on NbH4 by Materials Project

description: NbH4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50- atoms. All Nb–H bond lengths are 1.89 Å. H+0.50- is bonded in a linear geometry to two equivalent Nb2+ atoms.
DOI: 10.17188/1754029
title: Materials Data on MnOF 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: 10.17188/1754030
title: Materials Data on Li2PrGa by Materials Project

description: Li2PrGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ga atoms. All Li–Pr bond lengths are 2.95 Å. All Li–Ga bond lengths are 2.95 Å. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ga atoms. All Pr–Ga bond lengths are 3.41 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Pr atoms.
DOI: 10.17188/1754032
title: Materials Data on LiV3O8 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: 10.17188/1754033
title: Materials Data on Na9Cr2(H9O7)3 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: 10.17188/1754034
title: Materials Data on Cu3Sb by Materials Project

description: Cu3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.76 Å. Sb3- is bonded to twelve equivalent Cu1+ atoms to form a mixture of face and corner-sharing SbCu12 cuboctahedra.
DOI: 10.17188/1754035
title: Materials Data on Li4Co2(PO4)3 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: 10.17188/1754036
title: Materials Data on Hf3Bi by Materials Project

description: Hf3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Bi atoms to form distorted HfHf8Bi4 cuboctahedra that share corners with four equivalent BiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Bi4 cuboctahedra, edges with six equivalent BiHf12 cuboctahedra, edges with twelve equivalent HfHf8Bi4 cuboctahedra, faces with four equivalent BiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Bi4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.08–3.25 Å. There are two shorter (3.16 Å) and two longer (3.22 Å) Hf–Bi bond lengths. Bi is bonded to twelve equivalent Hf atoms to form BiHf12 cuboctahedra that share corners with six equivalent BiHf12 cuboctahedra, corners with twelve equivalent HfHf8Bi4 cuboctahedra, edges with eighteen equivalent HfHf8Bi4 cuboctahedra, faces with eight equivalent BiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Bi4 cuboctahedra.
DOI: 10.17188/1754038
title: Materials Data on MgTi7H16 by Materials Project

description: MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 1.97 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. In the second Ti2+ site, Ti2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is four shorter (1.91 Å) and four longer (1.93 Å) Ti–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to one Mg2+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing HMgTi3 tetrahedra. In the second H1- site, H1- is bonded to four Ti2+ atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.