cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300624
title: Materials Data on Li4MnV3O8 (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: 10.17188/1300625
title: Materials Data on LiV3O8 (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: 10.17188/1300626
title: Materials Data on Li5Fe7O12 (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: 10.17188/1300627
title: Materials Data on Li(NiO2)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: 10.17188/1300628
title: Materials Data on CoPO4 (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: 10.17188/1300629
title: Materials Data on Li2Cr3O6 (SG:64) 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: 10.17188/1300630
title: Materials Data on TiV4CoO12 (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: 10.17188/1300631
title: Materials Data on Li7Co5O12 (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: 10.17188/1300632
title: Materials Data on Li7Cr3(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: 10.17188/1300633
title: Materials Data on Li5Fe2Cu5O12 (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: 10.17188/1300634
title: Materials Data on Li4V3Cu3(SbO8)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: 10.17188/1300635
title: Materials Data on Ti2Mn3Cr3O16 (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: 10.17188/1300636
title: Materials Data on Gd2W4O15 (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: 10.17188/1300637
title: Materials Data on Li3FeAsCO7 (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: 10.17188/1300638
title: Materials Data on LiMnH4(SO5)2 (SG:4) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300639
title: Materials Data on LiMn2(PO4)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: 10.17188/1300641
title: Materials Data on Mn(IO3)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300642
title: Materials Data on Na3NiAsCO7 (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: 10.17188/1300643
title: Materials Data on Li5Mn2Ni5O12 (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: 10.17188/1300644
title: Materials Data on Li2Ti3VO8 (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: 10.17188/1300645
title: Materials Data on Li2V3TeO8 (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: 10.17188/1300646
title: Materials Data on Li3VSiBO7 (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: 10.17188/1300647
title: Materials Data on Li5Ti2Mn5O12 (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: 10.17188/1300648
title: Materials Data on Mn5Cr3O16 (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: 10.17188/1300649
title: Materials Data on FeCo3O8 (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: 10.17188/1300650
title: Materials Data on Li5Fe5(NiO6)2 (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: 10.17188/1300651
title: Materials Data on VCoO4 (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: 10.17188/1300652
title: Materials Data on Li5V2Co5O12 (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: 10.17188/1300653
title: Materials Data on Na3CoPCO7 (SG:4) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300654
title: Materials Data on Li4Ti3Nb2Ni3O16 (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: 10.17188/1300655
title: Materials Data on Na3VAsCO7 by Materials Project

description: Na3VCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent AsO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one AsO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 2.15–2.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. As2+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one V5+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one V5+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one V5+, and one As2+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one V5+, and one As2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V5+, and one As2+ atom.
DOI: 10.17188/1300656
title: Materials Data on Na3CrSiBO7 (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: 10.17188/1300657
title: Materials Data on Li4TiCr5O12 (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: 10.17188/1300658
title: Materials Data on Mn(SO4)2 (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: 10.17188/1300659
title: Materials Data on Lu2TeO6 by Materials Project

description: Lu2TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.61 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.36 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.75 Å. Te6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form OLu3Te tetrahedra that share corners with six OLu3Te tetrahedra and an edgeedge with one OLu4 tetrahedra. In the third O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu3Te tetrahedra and edges with four OLu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Te6+ atom.
DOI: 10.17188/1300660
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and edges with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Sr–I bond distances ranging from 3.20–3.38 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 29–70°. There are a spread of Ca–I bond distances ranging from 3.14–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 pentagonal pyramids, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ca–I bond distances ranging from 3.17–3.27 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in a T-shaped geometry to one Sr2+ and two Ca2+ atoms.
DOI: 10.17188/1300661
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–3.66 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.42–3.57 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.
DOI: 10.17188/1300663
title: Materials Data on NbV3O8 (SG:36) 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: 10.17188/1300664
title: Materials Data on Li2V2Sn(PO4)3 (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: 10.17188/1300666
title: Materials Data on LiMn2(PO4)2 (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: 10.17188/1300667
title: Materials Data on Ti3Ni3(TeO8)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: 10.17188/1300670
title: Materials Data on Na3FeSiBO7 (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: 10.17188/1300671
title: Materials Data on Fe(SO4)2 (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: 10.17188/1300672
title: Materials Data on LiMn2O4 by Materials Project

description: LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (1.95 Å) and one longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.93 Å) Li–O bond length. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.10 Å) and three longer (2.21 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form distorted corner-sharing OLiMn3 tetrahedra.