cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292205
title: Materials Data on LiSbPO5 by Materials Project

description: LiSbPO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 2.03–2.34 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom.
DOI: 10.17188/1292206
title: Materials Data on Ba4Fe4O11 (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: 10.17188/1292208
title: Materials Data on Li4VCr(WO6)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: 10.17188/1292209
title: Materials Data on Ti5Fe11O24 (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: 10.17188/1292210
title: Materials Data on Mn3CoO8 (SG:212) 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: 10.17188/1292211
title: Materials Data on LiMnPO4 (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: 10.17188/1292212
title: Materials Data on Rb3YF6 by Materials Project

description: Rb3YF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.60 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.22 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 Rb1+ and one Y3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Y3+ atom.
DOI: 10.17188/1292213
title: Materials Data on Fe3Co3(SbO8)2 (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: 10.17188/1292214
title: Materials Data on LiCoPO4 (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: 10.17188/1292215
title: Materials Data on Mn2Ni3P6WO24 (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: 10.17188/1292217
title: Materials Data on Li2Fe4Si4O13 (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: 10.17188/1292218
title: Materials Data on Li2CoP2O7 (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: 10.17188/1292219
title: Materials Data on Li2CrCo(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: 10.17188/1292220
title: Materials Data on CrHSe3O8 (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: 10.17188/1292221
title: Materials Data on LiCoPO4 (SG:180) 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: 10.17188/1292222
title: Materials Data on NaMn16O32 by Materials Project

description: NaMn16O32 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. There are three inequivalent Mn+3.94+ sites. In the first Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.94+ site, Mn+3.94+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.94+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.94+ atoms to form distorted corner-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.94+ atoms.
DOI: 10.17188/1292223
title: Materials Data on NaMn4O8 by Materials Project

description: NaMn4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms.
DOI: 10.17188/1292224
title: Materials Data on LiMn3O6 by Materials Project

description: LiMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.54 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, edges with two equivalent OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.67+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLiMn3 tetrahedra, edges with two equivalent OLi2Mn3 square pyramids, edges with two equivalent OLiMn3 tetrahedra, and edges with two equivalent OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi2Mn3 square pyramids, corners with two equivalent OLiMn3 tetrahedra, corners with three equivalent OLiMn3 trigonal pyramids, edges with two equivalent OLi2Mn3 square pyramids, and an edgeedge with one OLiMn3 trigonal pyramid.
DOI: 10.17188/1292227
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, edges with two equivalent MnO5 square pyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.38 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four MnO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MnO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Mg2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form corner-sharing OMg2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mn3+ atoms.
DOI: 10.17188/1292228
title: Materials Data on LiFeCoO4 by Materials Project

description: LiFeCoO4 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 FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.01 Å) and two longer (2.05 Å) Fe–O bond lengths. Co4+ 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 FeO6 octahedra. There is two shorter (1.90 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 in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co4+ atom.
DOI: 10.17188/1292230
title: Materials Data on Cr3Co3(TeO8)2 (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: 10.17188/1292231
title: Materials Data on LiFeSiO4 (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: 10.17188/1292232
title: Materials Data on K2Li3CoO4 (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: 10.17188/1292233
title: Materials Data on Li2MnCo3O8 (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: 10.17188/1292234
title: Materials Data on LiCoPO4 (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: 10.17188/1292235
title: Materials Data on Li4Cr3Ni3(WO8)2 (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: 10.17188/1292236
title: Materials Data on LiVCoO4 by Materials Project

description: LiCoVO4 is Hausmannite-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 CoO4 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 2.08–2.17 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent CoO4 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 1.78–2.11 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There is two shorter (1.96 Å) and two longer (1.97 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2VCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Co trigonal pyramids.
DOI: 10.17188/1292237
title: Materials Data on Li2Si4Ni4O13 (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: 10.17188/1292238
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: 10.17188/1292239
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: 10.17188/1292240
title: Materials Data on Li2VCo3O8 (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