cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305343
title: Materials Data on CoPO4 (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: 10.17188/1305344
title: Materials Data on Li5FeOF5 (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: 10.17188/1305345
title: Materials Data on Li2FeBO4 (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: 10.17188/1305346
title: Materials Data on Li2Cr2(PO4)3 by Materials Project

description: Li2Cr2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom.
DOI: 10.17188/1305347
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305348
title: Materials Data on Fe6O5F7 (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: 10.17188/1305349
title: Materials Data on Fe6O5F7 (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: 10.17188/1305350
title: Materials Data on Li2VO2F (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: 10.17188/1305353
title: Materials Data on FeOF (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: 10.17188/1305354
title: Materials Data on Na2FeO2 (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: 10.17188/1305358
title: Materials Data on Na3CoO3 by Materials Project

description: Na3CoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. In the third 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 2.32–2.46 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa4Co trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.
DOI: 10.17188/1305360
title: Materials Data on Li2Fe3F8 by Materials Project

description: Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with five FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–F bond distances ranging from 2.04–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with three FeF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–F bond distances ranging from 2.02–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with three FeF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–F bond distances ranging from 2.03–2.22 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
DOI: 10.17188/1305361
title: Materials Data on Mn6O7F5 (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: 10.17188/1305362
title: Materials Data on Li24TiCr11O36 (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: 10.17188/1305364
title: Materials Data on LiMnF3 (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: 10.17188/1305365
title: Materials Data on Li3FeOF3 (SG:13) 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: 10.17188/1305366
title: Materials Data on MnOF (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: 10.17188/1305367
title: Materials Data on Li3Mn4(BO3)4 (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: 10.17188/1305368
title: Materials Data on LiV3OF11 (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: 10.17188/1305369
title: Materials Data on Li4V3OF11 (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: 10.17188/1305370
title: Materials Data on Li11V6O5F19 (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: 10.17188/1305371
title: Materials Data on Ba14Na8CaN6 by Materials Project

description: Na8Ba14CaN6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to five Na and three equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.70–3.95 Å. All Na–Ba bond lengths are 4.18 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na and six Ba atoms. There are four shorter (4.40 Å) and two longer (4.42 Å) Na–Ba bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. There are three shorter (4.14 Å) and three longer (4.33 Å) Na–Ba bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ba atoms. All Na–Ba bond lengths are 4.09 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.76 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.56 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1305372
title: Materials Data on Li3Mn4(BO3)4 (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: 10.17188/1305374
title: Materials Data on Ni3OF5 (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: 10.17188/1305375
title: Materials Data on Mn6O5F7 (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: 10.17188/1305376
title: Materials Data on LiCr(PO3)4 (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: 10.17188/1305377
title: Materials Data on LiMnF3 (SG:56) 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: 10.17188/1305378
title: Materials Data on Na4Ni7O16 (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: 10.17188/1305379
title: Materials Data on Li3Mn4F19 (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: 10.17188/1305380
title: Materials Data on Li2Cr(PO3)4 (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: 10.17188/1305381
title: Materials Data on Li3SbH18S4O9 by Materials Project

description: Li3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Li–S bond lengths are 3.03 Å. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.23 Å) Li–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Sb–S bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1305382
title: Materials Data on Na2BiO3 by Materials Project

description: Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.40 Å) and four longer (2.61 Å) Na–O bond lengths. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.50 Å) and two longer (2.51 Å) Na–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Bi–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1305384
title: Materials Data on LiV2(OF)3 (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: 10.17188/1305385
title: Materials Data on V4(OF3)3 (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: 10.17188/1305386
title: Materials Data on Li5Ni2(PO4)3 (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: 10.17188/1305387
title: Materials Data on Li3Fe8(BO3)8 (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