cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304871
title: Materials Data on Li4CrTe(WO6)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: 10.17188/1304872
title: Materials Data on Li4Ni3Sn2Sb3O16 (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: 10.17188/1304873
title: Materials Data on Li2MnVP2(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: 10.17188/1304874
title: Materials Data on VOF3 (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: 10.17188/1304875
title: Materials Data on LiFe2F7 by Materials Project

description: LiFe2F7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There are two shorter (1.83 Å) and two longer (2.28 Å) Li–F bond lengths. Fe3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–F bond distances ranging from 1.86–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.
DOI: 10.17188/1304876
title: Materials Data on Li3Co2(GeO4)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: 10.17188/1304877
title: Materials Data on Li2Fe2NiO6 by Materials Project

description: Li2Fe2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Ni4+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.
DOI: 10.17188/1304878
title: Materials Data on LiFe5O3F5 (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: 10.17188/1304880
title: Materials Data on Ti2Nb(PO4)3 by Materials Project

description: Ti2Nb(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Ti–O bond lengths. Nb2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.50+, one Nb2+, and one P5+ atom.
DOI: 10.17188/1304881
title: Materials Data on TiMn3Cr2(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: 10.17188/1304940
title: Materials Data on Na2CoO3 (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: 10.17188/1304941
title: Materials Data on VOF (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: 10.17188/1304942
title: Materials Data on NaLi3Ti2Cr2(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: 10.17188/1304944
title: Materials Data on LiFe2OF5 (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: 10.17188/1304945
title: Materials Data on Fe2O3 (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: 10.17188/1304946
title: Materials Data on NaLiMn2Fe4(PO4)6 (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: 10.17188/1304947
title: Materials Data on Li2MnVP2(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: 10.17188/1304949
title: Materials Data on LiV4OF11 (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: 10.17188/1304950
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1304951
title: Materials Data on LiFe2OF5 (SG:144) 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: 10.17188/1304952
title: Materials Data on Li2MnPO4F (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: 10.17188/1304953
title: Materials Data on LiNiBO3 (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: 10.17188/1304954
title: Materials Data on Na3V2(PO4)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: 10.17188/1304955
title: Materials Data on Li2MnVP2(O4F)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: 10.17188/1304956
title: Materials Data on Li4Ti3V2Ni3O16 (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: 10.17188/1304957
title: Materials Data on LiFe2OF5 (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: 10.17188/1304958
title: Materials Data on Mn2OF3 (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: 10.17188/1304959
title: Materials Data on Li2MnVP2(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: 10.17188/1304960
title: Materials Data on Li4Fe5Sb(PO4)6 (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: 10.17188/1304961
title: Materials Data on Mn4O7F (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: 10.17188/1304962
title: Materials Data on Cr2Fe3Te(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: 10.17188/1304963
title: Materials Data on Li8TiFe7(PO4)12 (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: 10.17188/1304964
title: Materials Data on LiVF4 (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: 10.17188/1304965
title: Materials Data on LiFe3(OF3)2 (SG:31) 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: 10.17188/1304966
title: Materials Data on Li8FeO5F (SG:173) 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: 10.17188/1304967
title: Materials Data on LiFeBO4 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1304968
title: Materials Data on V3OF11 (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: 10.17188/1304969
title: Materials Data on LiFe2O3F (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: 10.17188/1304970
title: Materials Data on Li4Fe(WO4)3 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1304971
title: Materials Data on Li2MnVP2(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: 10.17188/1304972
title: Materials Data on Li2MnVP2(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: 10.17188/1304973
title: Materials Data on V4O7F5 (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: 10.17188/1304974
title: Materials Data on P8W3O29 (SG:165) 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: 10.17188/1304975
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.15 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.17–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.17–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Y3+ atom.
DOI: 10.17188/1304976
title: Materials Data on V5CuO12 by Materials Project

description: V5CuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.60+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.60+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms.
DOI: 10.17188/1304978
title: Materials Data on Mn3(O2F)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: 10.17188/1304979
title: Materials Data on Li2FeO2F (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: 10.17188/1304998
title: Materials Data on LiFe2OF5 (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: 10.17188/1304999
title: Materials Data on Li5Mn8(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: 10.17188/1305000
title: Materials Data on Li2Ti2MnCr2(PO4)6 (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: 10.17188/1305001
title: Materials Data on Li3FeB8O15 (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