cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697160
title: Materials Data on SnPb4Se5 by Materials Project

description: Pb4SnSe5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent SnSe6 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (3.09 Å) and three longer (3.12 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Se bond lengths are 3.09 Å. Sn2+ is bonded to six equivalent Se2- atoms to form SnSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–Se bond lengths are 3.05 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of corner and edge-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1697161
title: Materials Data on Li6MnV3(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: 10.17188/1697162
title: Materials Data on HoMgSe3 by Materials Project

description: MgHoSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent HoSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are three shorter (2.71 Å) and three longer (2.77 Å) Mg–Se bond lengths. Ho3+ is bonded to six equivalent Se+1.67- atoms to form HoSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent HoSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are three shorter (2.82 Å) and three longer (2.85 Å) Ho–Se bond lengths. Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1697163
title: Materials Data on Li5NiOF5 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: 10.17188/1697164
title: Materials Data on Ba4VN4 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: 10.17188/1697165
title: Materials Data on Ba2ScCuO4 by Materials Project

description: Ba2ScCuO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.81 Å) and four longer (2.97 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.22 Å) Sc–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sc3+, and one Cu1+ atom.
DOI: 10.17188/1697166
title: Materials Data on MgF2 by Materials Project

description: MgF2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form a mixture of distorted corner, edge, and face-sharing MgF7 pentagonal bipyramids. There are a spread of Mg–F bond distances ranging from 2.01–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1697167
title: Materials Data on GaFe19N5 by Materials Project

description: Fe19GaN5 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.65 Å. Both Fe–N bond lengths are 1.90 Å. In the second Fe site, Fe is bonded in a linear geometry to three equivalent Fe, one Ga, and two equivalent N atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.68 Å. The Fe–Ga bond length is 2.60 Å. Both Fe–N bond lengths are 1.90 Å. In the third Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two N atoms. There are two shorter (2.65 Å) and two longer (2.69 Å) Fe–Fe bond lengths. There is one shorter (1.87 Å) and one longer (1.88 Å) Fe–N bond length. In the fourth Fe site, Fe is bonded in a linear geometry to two equivalent Fe, two equivalent Ga, and two equivalent N atoms. Both Fe–Fe bond lengths are 2.67 Å. Both Fe–Ga bond lengths are 2.66 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Fe–N bond length. In the fifth Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.66 Å. Both Fe–N bond lengths are 1.88 Å. In the sixth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with three equivalent GaFe12 cuboctahedra, corners with nine equivalent FeFe12 cuboctahedra, a faceface with one GaFe12 cuboctahedra, faces with five equivalent FeFe12 cuboctahedra, and faces with eight NFe6 octahedra. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with two equivalent GaFe12 cuboctahedra, faces with four equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form NFe6 octahedra that share corners with six NFe6 octahedra and faces with eight equivalent FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second N site, N is bonded to six Fe atoms to form NFe6 octahedra that share corners with six NFe6 octahedra, faces with two equivalent GaFe12 cuboctahedra, and faces with six equivalent FeFe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1697168
title: Materials Data on Nb2VMo by Materials Project

description: Nb2VMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2VMo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one V and one Mo atom. The Nb–V bond length is 2.31 Å. The Nb–Mo bond length is 2.23 Å. V is bonded in a linear geometry to two equivalent Nb atoms. Mo is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1697169
title: Materials Data on InAgSeS by Materials Project

description: AgIn(S0.5Se0.5)2 is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AgSe2S2 tetrahedra that share corners with four equivalent AgSe2S2 tetrahedra and corners with eight equivalent InSe2S2 tetrahedra. Both Ag–Se bond lengths are 2.68 Å. Both Ag–S bond lengths are 2.60 Å. In3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form InSe2S2 tetrahedra that share corners with four equivalent InSe2S2 tetrahedra and corners with eight equivalent AgSe2S2 tetrahedra. Both In–Se bond lengths are 2.63 Å. Both In–S bond lengths are 2.53 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag2 tetrahedra that share corners with four equivalent SeIn2Ag2 tetrahedra and corners with eight equivalent SIn2Ag2 tetrahedra. S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag2 tetrahedra that share corners with four equivalent SIn2Ag2 tetrahedra and corners with eight equivalent SeIn2Ag2 tetrahedra.
DOI: 10.17188/1697170
title: Materials Data on MoPO7 by Materials Project

description: MoPO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one MoPO7 ribbon oriented in the (0, 1, 0) direction. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.27 Å. P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1697171
title: Materials Data on ScMn3(BiO3)4 by Materials Project

description: ScMn3(BiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Sc3+, one Mn3+, and two Bi3+ atoms to form distorted corner-sharing OScMnBi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.
DOI: 10.17188/1697172
title: Materials Data on Li2Fe3SbO8 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: 10.17188/1697174
title: Materials Data on Bi3PbWClO8 by Materials Project

description: PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.97 Å) Pb–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.85 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Cl bond lengths are 3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.
DOI: 10.17188/1697175
title: Materials Data on Rb2TiOF5 by Materials Project

description: Rb2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to one O and four F atoms. The Rb–O bond length is 2.93 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Rb–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ti–F bond distances ranging from 1.86–2.02 Å. O is bonded in an L-shaped geometry to two equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1697176
title: Materials Data on TiCrAgS4 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: 10.17188/1697177
title: Materials Data on Li2Fe4Si4O13 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: 10.17188/1697178
title: Materials Data on Zr6Zn16Cu7 by Materials Project

description: Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Cu and eight Zn atoms. All Zr–Cu bond lengths are 3.12 Å. There are four shorter (2.91 Å) and four longer (3.05 Å) Zr–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Zr and eight Zn atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.68 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Cu, and six Zn atoms. There are three shorter (2.72 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Zr, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.92 Å.
DOI: 10.17188/1697179
title: Materials Data on Co3P4O15 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: 10.17188/1697180
title: Materials Data on Tm5Tl3 by Materials Project

description: Tm5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Tl atoms. All Tm–Tl bond lengths are 3.17 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.12–3.62 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.10–3.62 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1697181
title: Materials Data on CdH14C5(NCl)3 by Materials Project

description: CdCl3C5H14N3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight schembl668226 molecules and two CdCl3 ribbons oriented in the (1, 0, 1) direction. In each CdCl3 ribbon, Cd2+ is bonded to five Cl1- atoms to form edge-sharing CdCl5 trigonal bipyramids. There are a spread of Cd–Cl bond distances ranging from 2.56–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1697182
title: Materials Data on CaInAg2 by Materials Project

description: CaAg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAg2In ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 2.95 Å. Ag is bonded in a linear geometry to one Ca and one In atom. The Ag–In bond length is 2.84 Å. In is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1697183
title: Materials Data on Ni(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: 10.17188/1697185
title: Materials Data on Np3Au by Materials Project

description: Np3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded in a distorted L-shaped geometry to four equivalent Au atoms. There are two shorter (2.95 Å) and two longer (3.34 Å) Np–Au bond lengths. Au is bonded in a 12-coordinate geometry to twelve equivalent Np atoms.
DOI: 10.17188/1697186
title: Materials Data on TmCoGe2 by Materials Project

description: TmCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Co and ten Ge atoms. All Tm–Co bond lengths are 3.16 Å. There are a spread of Tm–Ge bond distances ranging from 3.01–3.20 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.25–2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Co atoms.