cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318316
title: Materials Data on MgV2S5 by Materials Project

description: MgV2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.63–2.98 Å. V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form distorted corner-sharing SMg2V2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V4+ atom.
DOI: 10.17188/1318317
title: Materials Data on BaTi4O7 (SG:186) 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: 10.17188/1318318
title: Materials Data on Ca3(FeN2)2 (SG:44) 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: 10.17188/1318320
title: Materials Data on BaBi4O7 (SG:186) 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: 10.17188/1318321
title: Materials Data on Ca(NiN)2 by Materials Project

description: Ca(NiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(NiN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.43 Å. Ni2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.73 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1318322
title: Materials Data on Al(BiO3)3 by Materials Project

description: Al(BiO3)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Al–O bond distances ranging from 1.80–1.97 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.67 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.66 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing BiO12 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.69 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Bi5+ atoms.
DOI: 10.17188/1318323
title: Materials Data on BaSb4O7 (SG:186) 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: 10.17188/1318324
title: Materials Data on MoS2 by Materials Project

description: MoS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.52 Å. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1318325
title: Materials Data on CaTi2F10 by Materials Project

description: CaTi2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent TiF6 octahedra and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ca–F bond distances ranging from 2.26–2.58 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–F bond distances ranging from 1.79–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ti4+ atom.
DOI: 10.17188/1318326
title: Materials Data on Al2(BiO3)3 by Materials Project

description: Al2(BiO3)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.66 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.57 Å) and eight longer (2.63 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Al3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and four equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Al3+ and four equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OAl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1318327
title: Materials Data on Al2(CuSe2)3 (SG:122) 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: 10.17188/1318328
title: Materials Data on Ca(CuO2)2 by Materials Project

description: Ca(CuO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted face-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Cu3+ atoms.
DOI: 10.17188/1318329
title: Materials Data on Sb3Se2ClO8 (SG:59) 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: 10.17188/1318330
title: Materials Data on Ba2W3O8 (SG:115) 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: 10.17188/1318331
title: Materials Data on CaLaMn2O6 (SG:31) 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: 10.17188/1318332
title: Materials Data on CaCo2(SiO3)4 (SG:5) 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: 10.17188/1318333
title: Materials Data on Al14(CuSe8)3 (SG:8) 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: 10.17188/1318334
title: Materials Data on Ca2CuIrO6 by Materials Project

description: Ca2IrCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.94–2.07 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu3+ atom to form a mixture of distorted face and corner-sharing OCa3CuIr trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Ir5+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom.
DOI: 10.17188/1318335
title: Materials Data on BaAg4O7 (SG:186) 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: 10.17188/1318336
title: Materials Data on BaTlCuO4 by Materials Project

description: BaCuTlO4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Tl–O bond distances ranging from 2.02–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and five equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom.
DOI: 10.17188/1318337
title: Materials Data on Al14(CuS8)3 (SG:8) 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: 10.17188/1318338
title: Materials Data on Al(CuSe2)3 by Materials Project

description: Al(CuSe2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se1- atoms to form CuSe4 tetrahedra that share corners with two equivalent AlSe4 tetrahedra and corners with four CuSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se1- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Al3+ is bonded to four equivalent Se1- atoms to form AlSe4 tetrahedra that share corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.41 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two equivalent Cu1+ atoms. In the second Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one Al3+ atom.
DOI: 10.17188/1318339
title: Materials Data on V4(CuO4)3 by Materials Project

description: V4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.92 Å. Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Cu+1.33+ atom.
DOI: 10.17188/1318340
title: Materials Data on Al5(CuO4)3 (SG:12) 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: 10.17188/1318341
title: Materials Data on CaBiAsO6 by Materials Project

description: CaBiAsO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.47 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Bi5+, and one As5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Bi5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Bi5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.
DOI: 10.17188/1318342
title: Materials Data on Ba2CaTl2(CuO3)4 by Materials Project

description: Ca(CuO2)2(BaCuTlO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaCuTlO4 sheets oriented in the (0, 0, 1) direction and two Ca(CuO2)2 sheets oriented in the (0, 0, 1) direction. In each BaCuTlO4 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.85 Å) Ba–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.09 Å) and four longer (2.25 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra. In each Ca(CuO2)2 sheet, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.41 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 trigonal pyramids.
DOI: 10.17188/1318344
title: Materials Data on Rb6Al2(Sb2O7)3 by Materials Project

description: Rb6Al2(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (2.00 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom. The O–O bond length is 2.98 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted hexagonal planar geometry to six O2- atoms. All O–O bond lengths are 2.98 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom.