cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292277
title: Materials Data on LiCoPO4 by Materials Project

description: LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.91 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.35 Å) Li–O bond lengths. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1292278
title: Materials Data on Li7Fe3(SiO6)2 (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: 10.17188/1292279
title: Materials Data on Li5Co2Cu3O10 (SG: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: 10.17188/1292280
title: Materials Data on Ba8Bi10O27 by Materials Project

description: Ba8Bi10O27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.35 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent BiO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.26 Å. There are four inequivalent Bi+3.80+ sites. In the first Bi+3.80+ site, Bi+3.80+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight BiO6 octahedra. There are six shorter (2.87 Å) and six longer (3.01 Å) Bi–O bond lengths. In the second Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. All Bi–O bond lengths are 2.24 Å. In the third Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.80+ site, Bi+3.80+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–O bond lengths are 2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.80+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and three Bi+3.80+ atoms.
DOI: 10.17188/1292281
title: Materials Data on LiFeCoO4 (SG:95) 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: 10.17188/1292283
title: Materials Data on Cs3YF6 by Materials Project

description: Cs3YF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.93 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.24 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1292284
title: Materials Data on Li6V3Cr(PO4)6 (SG:1) 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: 10.17188/1292285
title: Materials Data on LiV2CoO6 by Materials Project

description: LiV2CoO6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiV2CoO6 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.11 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.41 Å) V–O bond length. In the second V+4.50+ site, V+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.50–2.08 Å. Co2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.50 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one V+4.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ atom.
DOI: 10.17188/1292286
title: Materials Data on Mn2Cr3Co3O16 (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: 10.17188/1292287
title: Materials Data on La9Ni5O19 (SG:42) 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: 10.17188/1292288
title: Materials Data on LiMnPO4 (SG:173) 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: 10.17188/1292289
title: Materials Data on LiCoPO4 (SG:14) 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: 10.17188/1292290
title: Materials Data on Li2NbCo3O8 (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: 10.17188/1292291
title: Materials Data on Cr3Co3(SbO8)2 (SG:1) 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: 10.17188/1292292
title: Materials Data on Na3(WO3)4 (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: 10.17188/1292293
title: Materials Data on RbHoHS2O9 by Materials Project

description: RbHoHS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.31 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one H atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom.
DOI: 10.17188/1292294
title: Materials Data on VNi3Sb2(PO4)6 (SG:146) 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: 10.17188/1292295
title: Materials Data on V2Co(HO2)4 (SG:62) 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: 10.17188/1292296
title: Materials Data on LiCoPO4 (SG:29) 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: 10.17188/1292297
title: Materials Data on Mn6PbO12 (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: 10.17188/1292298
title: Materials Data on LiCoPO4 (SG: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: 10.17188/1292299
title: Materials Data on LiCoPO4 (SG:61) 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: 10.17188/1292300
title: Materials Data on Li3Co11O14 (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: 10.17188/1292301
title: Materials Data on LiNbVO4 by Materials Project

description: LiNbVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.90 Å) Nb–O bond length. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one V2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V2+ atoms.
DOI: 10.17188/1292302
title: Materials Data on LiCoPO4 (SG:33) 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: 10.17188/1292304
title: Materials Data on LiFeSi3O8 (SG: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: 10.17188/1292305
title: Materials Data on LiCoPO4 (SG: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: 10.17188/1292306
title: Materials Data on LiCoPO4 (SG:14) 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: 10.17188/1292307
title: Materials Data on Na9(WO3)16 (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: 10.17188/1292308
title: Materials Data on Sr16V12O39 (SG:1) 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: 10.17188/1292309
title: Materials Data on LiSb(TeO4)3 by Materials Project

description: LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.02 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms.
DOI: 10.17188/1292310
title: Materials Data on Na3CuO3 by Materials Project

description: Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.
DOI: 10.17188/1292311
title: Materials Data on LiCoPO4 (SG:148) 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: 10.17188/1292312
title: Materials Data on LiCoPO4 (SG:169) 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: 10.17188/1292313
title: Materials Data on Li3V3P8O29 (SG:1) 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