cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296013
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four equivalent LiO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, edges with two equivalent PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with five equivalent NiO5 trigonal bipyramids, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one P5+ atom to form distorted corner-sharing OLiNi2P trigonal pyramids.
DOI: 10.17188/1296015
title: Materials Data on Li3V3O3F5 (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: 10.17188/1296016
title: Materials Data on Li2Fe2(CO3)3 (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: 10.17188/1296017
title: Materials Data on Li2VCoO5 (SG:129) 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: 10.17188/1296018
title: Materials Data on Li3Cr(CO3)3 by Materials Project

description: Li3Cr(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three 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 1.99–2.60 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 2.00–2.40 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are three shorter (1.95 Å) and one longer (2.40 Å) Li–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi2CrC tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one C4+ atom.
DOI: 10.17188/1296019
title: Materials Data on Mn3VCr2(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: 10.17188/1296020
title: Materials Data on Li2V(CO3)2 (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: 10.17188/1296021
title: Materials Data on Nd2NiO4 by Materials Project

description: Nd2NiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1296022
title: Materials Data on LiCoPO4 (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: 10.17188/1296023
title: Materials Data on LiNiOF (SG:123) 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: 10.17188/1296025
title: Materials Data on Li2AgF6 by Materials Project

description: Li2AgF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–F bond distances ranging from 2.01–2.08 Å. Ag is bonded to six F atoms to form AgF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.01 Å) and two longer (2.06 Å) Ag–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Li and one Ag atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Ag atom.
DOI: 10.17188/1296026
title: Materials Data on Li4V3P8O29 (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: 10.17188/1296027
title: Materials Data on Li2Fe2Si8O19 by Materials Project

description: Li2Fe2Si8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.67 Å. Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent FeO4 trigonal pyramids. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three equivalent FeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1296028
title: Materials Data on Li4V2P4H3O16 (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: 10.17188/1296029
title: Materials Data on Li6V5O12 (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: 10.17188/1296030
title: Materials Data on Li11V4F24 (SG:88) 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: 10.17188/1296031
title: Materials Data on Li8VCo3(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: 10.17188/1296032
title: Materials Data on Li9V3P8O29 (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: 10.17188/1296033
title: Materials Data on Li3(FeO3)2 (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: 10.17188/1296034
title: Materials Data on Li2Co3SnO8 by Materials Project

description: Li2Co3SnO8 is Hausmannite-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 SnO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (1.91 Å) and one longer (2.29 Å) Li–O bond lengths. Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.92 Å) Co–O bond length. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Co+3.33+, and one Sn4+ atom to form distorted OLiCo2Sn trigonal pyramids that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiCo2Sn trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two equivalent OLiCo2Sn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiCo2Sn trigonal pyramids, and edges with three equivalent OLiCo2Sn trigonal pyramids.
DOI: 10.17188/1296035
title: Materials Data on W5(O2F11)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: 10.17188/1296036
title: Materials Data on LiVOF2 (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: 10.17188/1296037
title: Materials Data on Li2V3CoO8 (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: 10.17188/1296038
title: Materials Data on LiMnF3 (SG:52) 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: 10.17188/1296039
title: Materials Data on Li2Si2NiO6 (SG:43) 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: 10.17188/1296040
title: Materials Data on Li7CrFe3(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: 10.17188/1296041
title: Materials Data on FeSbO4 (SG:109) 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: 10.17188/1296042
title: Materials Data on NbCrO4 (SG:109) 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: 10.17188/1296043
title: Materials Data on Li3Cr3CoO8 (SG:166) 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: 10.17188/1296044
title: Materials Data on Li3CoNi3O8 (SG:166) 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: 10.17188/1296045
title: Materials Data on LiV2F5 by Materials Project

description: LiV2F5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.48 Å. V2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of V–F bond distances ranging from 2.10–2.21 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent V2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids.
DOI: 10.17188/1296046
title: Materials Data on LiMn5O3F5 (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: 10.17188/1296047
title: Materials Data on Li3Ni4O4F3 (SG:139) 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: 10.17188/1296048
title: Materials Data on LiSi2NiO6 (SG:21) 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: 10.17188/1296049
title: Materials Data on Li2VF4 (SG:139) 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: 10.17188/1296050
title: Materials Data on LiCoPO4 (SG:9) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1296051
title: Materials Data on Li5V5O9F (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: 10.17188/1296052
title: Materials Data on LiCoPO4 (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: 10.17188/1296053
title: Materials Data on LiCoPO4 (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: 10.17188/1296054
title: Materials Data on Mn2Cd3O5 (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: 10.17188/1296055
title: Materials Data on Li3V4O5F7 (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