cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299666
title: Materials Data on Li24Mn5Cr7O36 (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: 10.17188/1299667
title: Materials Data on Li4Cr3FeO8 (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: 10.17188/1299668
title: Materials Data on Rb5FeO4 (SG:61) 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: 10.17188/1299669
title: Materials Data on Li4Cr3GaO8 (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: 10.17188/1299670
title: Materials Data on Li3Mn2P2(CO7)2 (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: 10.17188/1299671
title: Materials Data on Li24Mn5Cr7O36 (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: 10.17188/1299672
title: Materials Data on Li2Fe2(SO4)3 (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: 10.17188/1299673
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1299674
title: Materials Data on Li4AlCr3O8 (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: 10.17188/1299675
title: Materials Data on Li24Mn7Cr5O36 (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: 10.17188/1299676
title: Materials Data on Li24Mn5Cr7O36 (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: 10.17188/1299677
title: Materials Data on BaLaI5 by Materials Project

description: BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Ba–I bond distances ranging from 3.43–3.73 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of La–I bond distances ranging from 3.09–3.24 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1299678
title: Materials Data on RbFeO2 (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: 10.17188/1299679
title: Materials Data on Li4AlCr3O8 (SG:10) 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: 10.17188/1299680
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1299681
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1299682
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1299683
title: Materials Data on Rb8Fe2O7 (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: 10.17188/1299684
title: Materials Data on Li2Mn3CrO8 by Materials Project

description: Li2CrMn3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.00 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cr–O bond lengths are 2.02 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids.
DOI: 10.17188/1299685
title: Materials Data on Rb2PrO3 by Materials Project

description: Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1299686
title: Materials Data on Na5LiNi2P2(CO7)2 (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299687
title: Materials Data on LiVB2O5 (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: 10.17188/1299688
title: Materials Data on Na5LiCo2P2(CO7)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: 10.17188/1299691
title: Materials Data on Rb5FeO4 (SG:61) 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: 10.17188/1299692
title: Materials Data on LiVBO4 (SG:148) 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: 10.17188/1299693
title: Materials Data on Li2Ni2(SO4)3 (SG:60) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1299694
title: Materials Data on NaBiCSO7 by Materials Project

description: NaCBiSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.76 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.63 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. 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 Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one S6+ atom.
DOI: 10.17188/1299695
title: Materials Data on Li2VBO4 (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: 10.17188/1299696
title: Materials Data on Li2VBO4 (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: 10.17188/1299697
title: Materials Data on Li3VBO5 by Materials Project

description: Li3VBO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three 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 to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with four equivalent VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent BO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent B3+ atoms to form distorted OLi2B2 trigonal pyramids that share corners with six OLi3V tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one V4+ atom to form distorted OLi3V tetrahedra that share corners with three equivalent OLi2VB tetrahedra and corners with two equivalent OLi2B2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with five OLi3V tetrahedra and corners with four equivalent OLi2B2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V4+, and one B3+ atom.
DOI: 10.17188/1299698
title: Materials Data on Li4Cr3GaO8 (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: 10.17188/1299699
title: Materials Data on Fe5Ni(PO4)6 (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: 10.17188/1299700
title: Materials Data on Li2MnPCO7 (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: 10.17188/1299701
title: Materials Data on LiVB2O5 (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: 10.17188/1299702
title: Materials Data on Li4Cr3CoO8 (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: 10.17188/1299703
title: Materials Data on Li4AlCr3O8 by Materials Project

description: Li4Cr3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 CrO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.21 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlCr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi3AlCr2 octahedra. The corner-sharing octahedral tilt angles are 0°.