cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301641
title: Materials Data on Li2MnSnO4 by Materials Project

description: Li2MnSnO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c 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 MnO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.17–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.25–2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 2.20–2.23 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.07 Å) and four longer (2.15 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Sn4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Sn4+ atoms to form OLi3MnSn2 octahedra that share corners with six equivalent OLi3MnSn2 octahedra and edges with twelve OLi3Mn2Sn octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1301642
title: Materials Data on Gd2W2O9 (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: 10.17188/1301643
title: Materials Data on Tb2WO6 (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: 10.17188/1301645
title: Materials Data on Na3MnBSO7 by Materials Project

description: Na3MnBSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–3.02 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Na1+, one Mn2+, and one B3+ atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O2- site, O2- is bonded to three Na1+, one Mn2+, and one B3+ atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom.
DOI: 10.17188/1301646
title: Materials Data on Sm2WO6 (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: 10.17188/1301647
title: Materials Data on Na2VBAsO7 by Materials Project

description: Na2VBAsO7 crystallizes in the monoclinic P2_1/m 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 2.18–2.68 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom.
DOI: 10.17188/1301649
title: Materials Data on Gd2(WO4)3 by Materials Project

description: Gd2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.14 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–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 Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent W6+ atoms.
DOI: 10.17188/1301651
title: Materials Data on Li2NiSn(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: 10.17188/1301652
title: Materials Data on LiCoCSO7 by Materials Project

description: LiCoCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom.
DOI: 10.17188/1301653
title: Materials Data on Li2Cr4O13 by Materials Project

description: Li2Cr4O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2Cr4O13 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.
DOI: 10.17188/1301655
title: Materials Data on Cs6Co2O7 by Materials Project

description: Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.14 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom.
DOI: 10.17188/1301656
title: Materials Data on LiVB2O5 by Materials Project

description: LiVB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.13 Å) Li–O bond lengths. V3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.91–1.95 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 1.35–1.42 Å. In the second 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1301658
title: Materials Data on Li4CrO5 (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: 10.17188/1301660
title: Materials Data on LiMnB2O5 by Materials Project

description: LiMnB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Li–O bond lengths. Mn3+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.96 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 is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second 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 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1301661
title: Materials Data on Li3CrSiBO7 by Materials Project

description: Li3CrBSiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr4+, and one Si4+ atom.
DOI: 10.17188/1301662
title: Materials Data on Li7Co5O12 (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: 10.17188/1301663
title: Materials Data on Li3Cr4FeO8 (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: 10.17188/1301664
title: Materials Data on NaFeAsCO7 (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: 10.17188/1301665
title: Materials Data on Li3FeSiCO7 (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: 10.17188/1301666
title: Materials Data on Li3Fe(BO3)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: 10.17188/1301667
title: Materials Data on Gd2W4O15 (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: 10.17188/1301668
title: Materials Data on NaCoCSO7 (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: 10.17188/1301669
title: Materials Data on Li2MnCSO7 (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: 10.17188/1301691
title: Materials Data on V2FeO6 (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: 10.17188/1301692
title: Materials Data on LiCoB2O5 (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: 10.17188/1301693
title: Materials Data on Li2Fe3SnO8 (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: 10.17188/1301694
title: Materials Data on Li5Cr2Co5O12 (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: 10.17188/1301695
title: Materials Data on Li5Cr2Fe5O12 (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: 10.17188/1301696
title: Materials Data on LiY3WO8 (SG:3) 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: 10.17188/1301697
title: Materials Data on Li5Mn3Nb2O10 (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: 10.17188/1301698
title: Materials Data on Li5Cr2Cu5O12 (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