cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297312
title: Materials Data on LiMn3F10 by Materials Project

description: LiMn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.88 Å) Li–F bond length. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Mn–F bond distances ranging from 1.84–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Mn–F bond distances ranging from 1.83–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.
DOI: 10.17188/1297313
title: Materials Data on LiMn5O7F (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: 10.17188/1297314
title: Materials Data on LiVSiO4 (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: 10.17188/1297315
title: Materials Data on LiVSiO4 (SG:82) 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: 10.17188/1297318
title: Materials Data on LiMn2(PO4)2 (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: 10.17188/1297319
title: Materials Data on LiVSiO4 (SG:63) 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: 10.17188/1297320
title: Materials Data on Sn(PO3)2 by Materials Project

description: SnOP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.26–2.47 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 two equivalent SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1297321
title: Materials Data on Li5Fe(SiO4)2 by Materials Project

description: Li5Fe(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are two shorter (1.89 Å) and two longer (2.11 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with ten OLi3Si tetrahedra and an edgeedge with one OLi2FeSi tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with ten OLi2FeSi tetrahedra and an edgeedge with one OLi3Si tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of edge and corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with ten OLi2FeSi tetrahedra and an edgeedge with one OLi3Si tetrahedra.
DOI: 10.17188/1297322
title: Materials Data on LiMn2(PO4)2 (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: 10.17188/1297323
title: Materials Data on Fe3(OF)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: 10.17188/1297324
title: Materials Data on LiMn2(PO4)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: 10.17188/1297325
title: Materials Data on LiMn3(OF3)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: 10.17188/1297326
title: Materials Data on P3W2O13 (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: 10.17188/1297328
title: Materials Data on Li4Cr2Co3Sb3O16 (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: 10.17188/1297330
title: Materials Data on Mn3Fe3O8 (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: 10.17188/1297331
title: Materials Data on LiNbSn3(PO4)6 by Materials Project

description: LiNbSn3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.64 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Nb–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1297332
title: Materials Data on LiVSiO4 (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: 10.17188/1297333
title: Materials Data on LiFe2(PO4)2 (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: 10.17188/1297334
title: Materials Data on LiFe2(PO4)2 (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: 10.17188/1297335
title: Materials Data on Li2MnOF3 (SG:76) 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: 10.17188/1297336
title: Materials Data on LiVSiO4 (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: 10.17188/1297337
title: Materials Data on LiMn2O3F (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: 10.17188/1297338
title: Materials Data on Li4Mn7O9F7 (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: 10.17188/1297339
title: Materials Data on Li4Ti2Ni3Sn3O16 (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: 10.17188/1297340
title: Materials Data on WO2F (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: 10.17188/1297341
title: Materials Data on Li2MnO2F (SG:63) 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: 10.17188/1297342
title: Materials Data on LiVSiO4 (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: 10.17188/1297343
title: Materials Data on Li2Cr(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: 10.17188/1297344
title: Materials Data on LiFe2(PO4)2 (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: 10.17188/1297345
title: Materials Data on Li5Mn5O9F (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: 10.17188/1297346
title: Materials Data on Li2MnO2F (SG:164) 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: 10.17188/1297347
title: Materials Data on LiMn2(PO4)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: 10.17188/1297348
title: Materials Data on Li2MnO2F (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: 10.17188/1297350
title: Materials Data on Li4Mn3OF11 (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: 10.17188/1297351
title: Materials Data on Li4Mn5O9F (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: 10.17188/1297352
title: Materials Data on SnP4O11 by Materials Project

description: SnP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.37–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1297353
title: Materials Data on LiMn2O3F (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: 10.17188/1297354
title: Materials Data on Li2MnO2F (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: 10.17188/1297355
title: Materials Data on ZnNi9O10 (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