cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295877
title: Materials Data on Li5TiV3O8 (SG:19) 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: 10.17188/1295878
title: Materials Data on LiSn(PO3)4 by Materials Project

description: LiSn(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. Sn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn3+, and one P5+ atom.
DOI: 10.17188/1295879
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 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 four equivalent SnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1295880
title: Materials Data on Li4V3P8O29 (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: 10.17188/1295881
title: Materials Data on SrP2(H2O3)2 by Materials Project

description: SrP2(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.61 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.79 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one P5+, and two H atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1295882
title: Materials Data on LiV6F13 (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: 10.17188/1295883
title: Materials Data on Li9Fe4(BO3)8 (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: 10.17188/1295884
title: Materials Data on Li2NbFe3O8 by Materials Project

description: Li2NbFe3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Nb–O bond lengths are 2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids.
DOI: 10.17188/1295885
title: Materials Data on Li4TiCr5O12 (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: 10.17188/1295886
title: Materials Data on Li5Fe2(BO4)2 (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: 10.17188/1295887
title: Materials Data on Li4Mn3Ni3(WO8)2 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295888
title: Materials Data on Li3Ni8(OF3)4 (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: 10.17188/1295889
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1295890
title: Materials Data on Li5VF8 (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: 10.17188/1295891
title: Materials Data on Li5V3P8O29 (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: 10.17188/1295892
title: Materials Data on Li2MnO2F (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: 10.17188/1295893
title: Materials Data on LiNi3O3F (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: 10.17188/1295894
title: Materials Data on Li5Ni2O2F5 by Materials Project

description: Li5Ni2O2F5 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share a cornercorner with one NiO5F octahedra, corners with five LiOF5 octahedra, edges with four equivalent NiO5F octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Li–O bond length is 2.07 Å. There are one shorter (2.06 Å) and four longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one NiO5F octahedra, corners with five equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.07 Å) Li–F bond lengths. Ni2+ is bonded to five equivalent O2- and one F1- atom to form NiO5F octahedra that share corners with two LiOF5 octahedra, corners with four equivalent NiO5F octahedra, edges with four equivalent LiOF5 octahedra, and edges with eight equivalent NiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.07 Å) and one longer (2.11 Å) Ni–O bond lengths. The Ni–F bond length is 2.17 Å. O2- is bonded to one Li1+ and five equivalent Ni2+ atoms to form OLiNi5 octahedra that share corners with two FLi5Ni octahedra, corners with four equivalent OLiNi5 octahedra, edges with four equivalent FLi5Ni octahedra, and edges with eight equivalent OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Ni2+ atom to form FLi5Ni octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five FLi5Ni octahedra, edges with four equivalent OLiNi5 octahedra, and edges with eight FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five equivalent FLi6 octahedra, and edges with twelve FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six FLi5Ni octahedra and edges with twelve FLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1295895
title: Materials Data on LiVCrP2(HO5)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: 10.17188/1295896
title: Materials Data on Li3VFeP2(HO5)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: 10.17188/1295897
title: Materials Data on Li4MnO2F3 (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: 10.17188/1295898
title: Materials Data on LiMn3(O2F)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: 10.17188/1295899
title: Materials Data on FeO2F (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: 10.17188/1295901
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1295902
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1295903
title: Materials Data on LiMnOF2 (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: 10.17188/1295904
title: Materials Data on Li2Fe(CO3)2 by Materials Project

description: Li2Fe(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–83°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one C4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeC trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom.
DOI: 10.17188/1295905
title: Materials Data on Li2VF5 (SG:19) 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: 10.17188/1295906
title: Materials Data on Li5MnCr3O8 (SG:186) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295907
title: Materials Data on Li13Mn3(SbO8)2 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295908
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1295909
title: Materials Data on Li2V2OF6 (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: 10.17188/1295910
title: Materials Data on MnH8(NF3)2 (SG:186) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295911
title: Materials Data on V3FeCu2(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: 10.17188/1295912
title: Materials Data on Li8VNi3(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: 10.17188/1295913
title: Materials Data on LiVF5 (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: 10.17188/1295914
title: Materials Data on Li6V3P8O29 (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: 10.17188/1295915
title: Materials Data on LiMn2O3F (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: 10.17188/1295916
title: Materials Data on Mn3F8 (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: 10.17188/1295917
title: Materials Data on Li5Mn3O5F3 (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: 10.17188/1295918
title: Materials Data on LiMnOF2 (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