cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307681
title: Materials Data on LiFe2O2F3 (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: 10.17188/1307682
title: Materials Data on Li3Co4WO8 (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: 10.17188/1307683
title: Materials Data on Li3Fe3(OF)4 (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: 10.17188/1307684
title: Materials Data on Mn6O11F (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: 10.17188/1307685
title: Materials Data on Li3Co5OF11 (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: 10.17188/1307686
title: Materials Data on Li2FeF4 (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: 10.17188/1307687
title: Materials Data on CoO2 (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: 10.17188/1307688
title: Materials Data on Mn6O11F (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: 10.17188/1307689
title: Materials Data on LiFe5(OF2)4 (SG:22) 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: 10.17188/1307690
title: Materials Data on Mn7O12 (SG:204) 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: 10.17188/1307691
title: Materials Data on Li2CoOF3 (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: 10.17188/1307692
title: Materials Data on Mn3(OF2)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: 10.17188/1307693
title: Materials Data on Li4CoOF5 (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: 10.17188/1307694
title: Materials Data on Li4Mn(PO3)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: 10.17188/1307695
title: Materials Data on Li3(FeO3)2 (SG:34) 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: 10.17188/1307696
title: Materials Data on Li2TiMnO4 (SG:119) 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: 10.17188/1307697
title: Materials Data on Co6OF11 (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: 10.17188/1307700
title: Materials Data on TiMnV4O12 (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: 10.17188/1307701
title: Materials Data on Co3(O2F)2 (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: 10.17188/1307702
title: Materials Data on Ni5O6 (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: 10.17188/1307703
title: Materials Data on V4OF11 (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: 10.17188/1307704
title: Materials Data on Ni3OF5 (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: 10.17188/1307705
title: Materials Data on Cr3O8 (SG:58) 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: 10.17188/1307706
title: Materials Data on V6O7F5 (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: 10.17188/1307707
title: Materials Data on LiV4O5F7 (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: 10.17188/1307708
title: Materials Data on V4(OF3)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: 10.17188/1307709
title: Materials Data on Li2FeF4 (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: 10.17188/1307710
title: Materials Data on LiV4O5F7 (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: 10.17188/1307711
title: Materials Data on Li3V4(OF3)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: 10.17188/1307712
title: Materials Data on Li3TiCr2O6 (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: 10.17188/1307713
title: Materials Data on LiV2(OF)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: 10.17188/1307714
title: Materials Data on Li2CoOF3 (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: 10.17188/1307715
title: Materials Data on Mn6O11F (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: 10.17188/1307716
title: Materials Data on Ta2CrNO5 (SG:65) 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: 10.17188/1307717
title: Materials Data on Mn6O5F7 (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: 10.17188/1307718
title: Materials Data on LiVF4 (SG:63) 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: 10.17188/1307719
title: Materials Data on LiTiV3O8 by Materials Project

description: LiTiV3O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six VO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There is two shorter (1.91 Å) and four longer (2.00 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two V+3.67+ atoms.
DOI: 10.17188/1307726
title: Materials Data on MnNbSi by Materials Project

description: NbMnSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb2+ is bonded to five Si4- atoms to form distorted NbSi5 square pyramids that share corners with ten equivalent NbSi5 square pyramids, corners with six equivalent MnSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with six equivalent MnSi4 tetrahedra. There are four shorter (2.61 Å) and one longer (2.64 Å) Nb–Si bond lengths. Mn2+ is bonded to four Si4- atoms to form distorted MnSi4 tetrahedra that share corners with six equivalent NbSi5 square pyramids, corners with ten equivalent MnSi4 tetrahedra, edges with six equivalent NbSi5 square pyramids, and edges with two equivalent MnSi4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.48 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nb2+ and six equivalent Mn2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Nb2+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1307727
title: Materials Data on UO by Materials Project

description: UO1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.43 Å. O is bonded to six equivalent U atoms to form a mixture of corner and edge-sharing OU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307728
title: Materials Data on MgIn2O4 by Materials Project

description: MgIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–O bond lengths are 2.05 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+ atoms.
DOI: 10.17188/1307729
title: Materials Data on BW by Materials Project

description: BW1 is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. W3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.50 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent W3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å.
DOI: 10.17188/1307730
title: Materials Data on ReB3 by Materials Project

description: ReB3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re3+ is bonded in a 8-coordinate geometry to fourteen B1- atoms. There are eight shorter (2.34 Å) and six longer (2.63 Å) Re–B bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted hexagonal planar geometry to six equivalent Re3+ and six equivalent B1- atoms. All B–B bond lengths are 1.87 Å. In the second B1- site, B1- is bonded in a 10-coordinate geometry to four equivalent Re3+ and six B1- atoms. All B–B bond lengths are 2.01 Å.
DOI: 10.17188/1307731
title: Materials Data on Dy2V2O7 by Materials Project

description: Dy2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.23–2.31 Å. V4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V4+ atoms.
DOI: 10.17188/1307733
title: Materials Data on NiH20S2(NO7)2 by Materials Project

description: NiH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiH12(SO7)2 ribbons oriented in the (0, 0, 1) direction. In each NiH12(SO7)2 ribbon, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.
DOI: 10.17188/1307734
title: Materials Data on NaV2O4 by Materials Project

description: NaV2O4 crystallizes in the orthorhombic Pmmn 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 two shorter (2.40 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.43 Å) and four longer (2.56 Å) Na–O bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.50+ atoms to form ONa2V3 trigonal bipyramids that share corners with five equivalent ONa2V3 trigonal bipyramids, corners with two equivalent ONaV3 trigonal pyramids, edges with four equivalent ONa2V3 trigonal bipyramids, and edges with two equivalent ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three V+3.50+ atoms to form distorted ONaV3 trigonal pyramids that share corners with four equivalent ONa2V3 trigonal bipyramids, corners with three equivalent ONaV3 trigonal pyramids, and edges with four equivalent ONa2V3 trigonal bipyramids.