cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307091
title: Materials Data on Li2Mn3CrO8 (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: 10.17188/1307092
title: Materials Data on Li2MnCr3O8 by Materials Project

description: Li2Cr3MnO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.23 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr4+, and one Mn2+ atom to form a mixture of edge and corner-sharing OLi2MnCr2 square pyramids.
DOI: 10.17188/1307093
title: Materials Data on LiMn3CrO8 (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: 10.17188/1307094
title: Materials Data on Na3VO4 by Materials Project

description: Na3VO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one V5+ atom to form distorted corner-sharing ONa3V tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one V5+ atom to form corner-sharing ONa3V tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one V5+ atom to form distorted corner-sharing ONa3V tetrahedra.
DOI: 10.17188/1307095
title: Materials Data on Fe3O5F (SG:65) 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: 10.17188/1307096
title: Materials Data on Li3Mn3(PO4)4 (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: 10.17188/1307097
title: Materials Data on LiFe2O2F3 (SG:26) 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: 10.17188/1307098
title: Materials Data on Fe3O5F (SG:38) 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: 10.17188/1307099
title: Materials Data on NaMnO4 (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: 10.17188/1307100
title: Materials Data on LiFe2O2F3 (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: 10.17188/1307101
title: Materials Data on LiFeP2HO7 (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: 10.17188/1307102
title: Materials Data on Fe3O5F (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: 10.17188/1307103
title: Materials Data on Li3FeP2HO8 (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: 10.17188/1307104
title: Materials Data on Fe3O5F (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: 10.17188/1307105
title: Materials Data on Mn3O5F (SG:38) 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: 10.17188/1307106
title: Materials Data on La3Ga5O12 by Materials Project

description: La3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.58 Å) La–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Ga–O bond lengths are 1.89 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.05 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1307107
title: Materials Data on Na6Cu2C4SO16 by Materials Project

description: Na6Cu2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent NaO6 octahedra. All Cu–O bond lengths are 2.17 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1307109
title: Materials Data on Ti(SO4)2 by Materials Project

description: Ti(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of S–O bond distances ranging from 1.42–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of S–O bond distances ranging from 1.42–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S6+ atom.
DOI: 10.17188/1307110
title: Materials Data on Li2Sn(SO4)2 by Materials Project

description: Li2Sn(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent SnO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent SnO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom.
DOI: 10.17188/1307111
title: Materials Data on Fe5O3F7 (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: 10.17188/1307113
title: Materials Data on LiMnPH2O5 by Materials Project

description: LiMnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1307114
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.15 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There is one shorter (1.85 Å) and two longer (2.01 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.49 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1307115
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1307116
title: Materials Data on Li2MnFe(BO3)2 by Materials Project

description: Li2MnFe(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.42 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 trigonal pyramids, an edgeedge with one MnO5 trigonal bipyramid, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom.
DOI: 10.17188/1307117
title: Materials Data on LiMnP2HO7 (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