cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292354
title: Materials Data on LiCoPO4 (SG:170) 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: 10.17188/1292356
title: Materials Data on Li4Nb2Fe3Cu3O16 (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: 10.17188/1292357
title: Materials Data on Li6Mn3Cu(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: 10.17188/1292358
title: Materials Data on Li6TiFe3(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: 10.17188/1292359
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
DOI: 10.17188/1292360
title: Materials Data on Li2Mn3CoO8 (SG:198) 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: 10.17188/1292361
title: Materials Data on Ba8Fe8O21 (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: 10.17188/1292362
title: Materials Data on Rb5(WO3)18 by Materials Project

description: Rb5(WO3)18 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.21 Å) and six longer (3.55 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Rb–O bond lengths. There are three inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the third W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms.
DOI: 10.17188/1292363
title: Materials Data on Li4NbCo5O12 (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: 10.17188/1292364
title: Materials Data on Li4Ti2V3Sn3O16 (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: 10.17188/1292365
title: Materials Data on LiCoPO4 (SG:60) 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: 10.17188/1292366
title: Materials Data on LiMnSi3O8 (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: 10.17188/1292367
title: Materials Data on Li4FeSi2O7 (SG:9) 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: 10.17188/1292369
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: 10.17188/1292371
title: Materials Data on Li7Mn14O32 (SG:160) 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: 10.17188/1292372
title: Materials Data on Li2Co2P2O9 (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: 10.17188/1292373
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: 10.17188/1292374
title: Materials Data on CoSn3(PO4)4 (SG: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: 10.17188/1292375
title: Materials Data on LiCoPO4 (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: 10.17188/1292376
title: Materials Data on LiNiPO4 (SG:15) 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: 10.17188/1292377
title: Materials Data on Li4Ti2Nb3V3O16 (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: 10.17188/1292378
title: Materials Data on LiCoPO4 (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: 10.17188/1292379
title: Materials Data on Co(Bi5O8)5 (SG:195) 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: 10.17188/1292380
title: Materials Data on Li2FeCO4 (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: 10.17188/1292381
title: Materials Data on LiCoSnO4 (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: 10.17188/1292383
title: Materials Data on LiNiPO4 (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: 10.17188/1292384
title: Materials Data on LiNiPO4 (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: 10.17188/1292385
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.22 Å) Li–O bond lengths. Ni2+ is bonded to four O2- atoms to form distorted NiO4 tetrahedra that share corners with six equivalent LiO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are two shorter (1.95 Å) and two longer (2.08 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra, corners with two equivalent NiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1292386
title: Materials Data on Li3Fe3SiO8 (SG:10) 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: 10.17188/1292387
title: Materials Data on Li2Fe2(CO3)3 by Materials Project

description: Li2Fe2(CO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.73 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.16 Å) Fe–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Fe2+, and one C4+ atom.
DOI: 10.17188/1292388
title: Materials Data on LiFeCO4 (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: 10.17188/1292389
title: Materials Data on Li4Cr3Co(PO4)4 (SG: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: 10.17188/1292390
title: Materials Data on Li2CoNi(PO4)2 (SG:11) 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: 10.17188/1292391
title: Materials Data on Li2CrNi(PO4)2 (SG:11) 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: 10.17188/1292392
title: Materials Data on Li4Ti2V3Co3O16 (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: 10.17188/1292393
title: Materials Data on PtS2 by Materials Project

description: PtS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtS2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent S2- atoms to form edge-sharing PtS6 octahedra. All Pt–S bond lengths are 2.40 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1292394
title: Materials Data on LiFeCO4 by Materials Project

description: LiFeCO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.96 Å) Fe–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1292395
title: Materials Data on LiNiPO4 (SG: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: 10.17188/1292396
title: Materials Data on LiNiPO4 (SG:15) 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: 10.17188/1292397
title: Materials Data on Li2Fe2C2O7 (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: 10.17188/1292398
title: Materials Data on LiNiPO4 (SG: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: 10.17188/1292399
title: Materials Data on Li2Fe(CO3)2 (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: 10.17188/1292400
title: Materials Data on LiNiPO4 (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: 10.17188/1292401
title: Materials Data on Li7(NiO2)9 (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: 10.17188/1292402
title: Materials Data on LiNiPO4 (SG:159) 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: 10.17188/1292403
title: Materials Data on LiCrCoO4 by Materials Project

description: LiCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.87 Å) and four longer (1.91 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Co tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Co2+ atoms.
DOI: 10.17188/1292404
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. Ni2+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with five equivalent PO4 tetrahedra and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent NiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.