cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686467
title: Materials Data on Ca2AlPbF9 by Materials Project

description: Ca2AlPbF9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.31–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.52 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.88 Å. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.99 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+, one Al3+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Ca2+ and one Pb2+ atom.
DOI: 10.17188/1686468
title: Materials Data on Tm2InAu2 by Materials Project

description: Tm2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.03 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.51 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Tm–Au bond lengths. All Tm–In bond lengths are 3.43 Å. Au is bonded in a 8-coordinate geometry to six Tm and two equivalent In atoms. Both Au–In bond lengths are 3.14 Å. In is bonded in a 12-coordinate geometry to eight Tm and four equivalent Au atoms.
DOI: 10.17188/1686469
title: Materials Data on Li4Ti3Mn3(TeO8)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: 10.17188/1686470
title: Materials Data on Li2Si2NiO6 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: 10.17188/1686471
title: Materials Data on Li4Ti3Fe3(CoO8)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: 10.17188/1686472
title: Materials Data on LaGe by Materials Project

description: LaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are four shorter (3.17 Å) and four longer (3.33 Å) La–Ge bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are four shorter (3.18 Å) and two longer (3.21 Å) La–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to seven La and two equivalent Ge atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) Ge–Ge bond lengths.
DOI: 10.17188/1686473
title: Materials Data on Li2FeCoO4 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: 10.17188/1686474
title: Materials Data on CeNi4B by Materials Project

description: CeNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are four shorter (2.89 Å) and eight longer (2.90 Å) Ce–Ni bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are six shorter (2.51 Å) and three longer (2.88 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ni atoms.
DOI: 10.17188/1686475
title: Materials Data on Sr(FeS2)2 by Materials Project

description: Sr(FeS2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. All Sr–S bond lengths are 3.13 Å. Fe3+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1686476
title: Materials Data on Li2VF6 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: 10.17188/1686477
title: Materials Data on Y6MoO12 by Materials Project

description: Y6MoO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.56 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and an edgeedge with one YO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Y–O bond distances ranging from 2.14–2.33 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.13–2.54 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ atoms.
DOI: 10.17188/1686478
title: Materials Data on Na6(NiO2)7 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: 10.17188/1686479
title: Materials Data on Na3Co(NO2)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: 10.17188/1686480
title: Materials Data on LaNb2AgO7 by Materials Project

description: AgLaNb2O7 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.28 Å. Ag1+ is bonded to four equivalent O2- atoms to form corner-sharing AgO4 tetrahedra. All Ag–O bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686481
title: Materials Data on Sr4Fe3MoO12 by Materials Project

description: Sr4MoFe3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Mo is bonded to six equivalent O atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.93 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.04 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr, one Mo, and one Fe atom to form distorted OSr4FeMo octahedra that share corners with twenty-two OSr4FeMo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1686482
title: Materials Data on Ba5Zr2N6 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: 10.17188/1686483
title: Materials Data on Mg2Sc by Materials Project

description: Mg2Sc is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sc atoms to form MgMg8Sc4 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg9Sc3 cuboctahedra, edges with nine MgMg8Sc4 cuboctahedra, edges with nine equivalent ScMg7Sc5 cuboctahedra, faces with six equivalent ScMg7Sc5 cuboctahedra, and faces with fourteen MgMg8Sc4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Mg–Sc bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with seven equivalent ScMg7Sc5 cuboctahedra, edges with eleven MgMg9Sc3 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are one shorter (3.19 Å) and two longer (3.22 Å) Mg–Sc bond lengths. Sc is bonded to seven Mg and five equivalent Sc atoms to form ScMg7Sc5 cuboctahedra that share corners with six equivalent ScMg7Sc5 cuboctahedra, corners with twelve MgMg8Sc4 cuboctahedra, edges with two equivalent ScMg7Sc5 cuboctahedra, edges with sixteen MgMg8Sc4 cuboctahedra, faces with seven equivalent ScMg7Sc5 cuboctahedra, and faces with thirteen MgMg8Sc4 cuboctahedra. There are three shorter (3.23 Å) and two longer (3.24 Å) Sc–Sc bond lengths.
DOI: 10.17188/1686484
title: Materials Data on Ca5S3O12F by Materials Project

description: Ca5S3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with six equivalent CaO6F pentagonal bipyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. The Ca–F bond length is 2.39 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.51 Å) Ca–O bond lengths. S is bonded to four O atoms to form distorted SO4 tetrahedra that share corners with four equivalent CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.54–1.79 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one S atom to form a mixture of edge and corner-sharing OCa3S tetrahedra. In the second O site, O is bonded to three Ca and one S atom to form a mixture of edge and corner-sharing OCa3S tetrahedra. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. F is bonded in a trigonal planar geometry to three equivalent Ca atoms.
DOI: 10.17188/1686485
title: Materials Data on Sc2TlZn by Materials Project

description: Sc2ZnTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2ZnTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Zn and one Tl atom. The Sc–Zn bond length is 2.86 Å. The Sc–Tl bond length is 2.93 Å. Zn is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1686486
title: Materials Data on Sr2La6Cu3IrO16 by Materials Project

description: Sr2La6IrCu3O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.97 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.80 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.01 Å) and two longer (2.13 Å) Ir–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.94 Å) and two longer (2.29 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Cu+1.67+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two La3+, and one Ir5+ atom to form distorted OSr2La2Ir square pyramids that share corners with six equivalent OLa4Cu2 octahedra and corners with three equivalent OSr2La2Ir square pyramids. The corner-sharing octahedra tilt angles range from 40–52°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu+1.67+ atom. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+1.67+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, corners with three equivalent OSr2La2Ir square pyramids, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two La3+, one Ir5+, and one Cu+1.67+ atom.
DOI: 10.17188/1686487
title: Materials Data on C5F6 by Materials Project

description: (C)2(CF2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight difluoromethane molecules and thirty-two medicinal charcoal molecules.
DOI: 10.17188/1686488
title: Materials Data on WO3 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: 10.17188/1686489
title: Materials Data on LiMnPO4 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: 10.17188/1686491
title: Materials Data on NaAlF4 by Materials Project

description: NaAlF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1686492
title: Materials Data on Cr3Rh3S8 by Materials Project

description: Cr3Rh3S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CrS6 octahedra, edges with two equivalent RhS6 octahedra, and faces with two equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent RhS6 octahedra, corners with four equivalent CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent RhS6 octahedra, and a faceface with one RhS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent RhS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.43–2.46 Å. In the second Rh3+ site, Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent RhS6 octahedra, edges with two equivalent RhS6 octahedra, edges with four equivalent CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Rh–S bond distances ranging from 2.35–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr+2.33+ and two Rh3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr+2.33+ and two equivalent Rh3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.33+ and two Rh3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Cr+2.33+ and three Rh3+ atoms.