cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295067
title: Materials Data on Li2CoSiO4 (SG:33) 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: 10.17188/1295068
title: Materials Data on Li2CoSiO4 by Materials Project

description: Li2CoSiO4 is Stannite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Co–O bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.
DOI: 10.17188/1295070
title: Materials Data on Li5FeO3F (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: 10.17188/1295072
title: Materials Data on Mn2CrNi3(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: 10.17188/1295073
title: Materials Data on Na8TiO6 by Materials Project

description: Na8TiO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.35 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.30 Å. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six equivalent NaO4 tetrahedra. All Ti–O bond lengths are 1.84 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.85 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one Ti4+ atom to form distorted corner-sharing ONa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 pentagonal pyramids that share corners with two equivalent ONa6 pentagonal pyramids, a cornercorner with one ONa3Ti tetrahedra, corners with six equivalent ONa4Ti trigonal bipyramids, and an edgeedge with one ONa6 pentagonal pyramid. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form distorted ONa6 pentagonal pyramids that share corners with two equivalent ONa6 pentagonal pyramids, corners with six equivalent ONa4Ti trigonal bipyramids, and an edgeedge with one ONa6 pentagonal pyramid. In the fifth O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti trigonal bipyramids that share corners with six ONa6 pentagonal pyramids and corners with three equivalent ONa4Ti trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Ti4+ atom.
DOI: 10.17188/1295074
title: Materials Data on LiTiO2 by Materials Project

description: LiTiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
DOI: 10.17188/1295081
title: Materials Data on LiFe2(BO3)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: 10.17188/1295082
title: Materials Data on Li5Fe8(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: 10.17188/1295083
title: Materials Data on LiFe2(BO3)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: 10.17188/1295084
title: Materials Data on Na3NiO2 (SG:136) 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: 10.17188/1295085
title: Materials Data on Li3Fe8(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: 10.17188/1295087
title: Materials Data on LiFe2(BO3)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: 10.17188/1295088
title: Materials Data on Mn12O5F19 (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: 10.17188/1295089
title: Materials Data on Li5Fe8(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: 10.17188/1295090
title: Materials Data on Mn3(O2F)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: 10.17188/1295091
title: Materials Data on Co3(OF2)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: 10.17188/1295158
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. 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 edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.50+ atoms to form distorted edge-sharing ONa2Mn3 square pyramids.
DOI: 10.17188/1295161
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–76°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Mn–O bond distances ranging from 1.93–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with ten OMgMn3 trigonal pyramids and an edgeedge with one OMg2Mn2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form OMgMn3 trigonal pyramids that share corners with eight OMg2Mn2 trigonal pyramids and edges with two OMgMn3 trigonal pyramids.
DOI: 10.17188/1295163
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.10 Å) and five longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. The Fe–O bond length is 1.94 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1295164
title: Materials Data on Li4V3CoO10 (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: 10.17188/1295165
title: Materials Data on Li2MnFe(PO4)2 (SG:26) 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: 10.17188/1295166
title: Materials Data on LiMn7O7F by Materials Project

description: LiMn7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF3 tetrahedra and corners with six MnO3F tetrahedra. The Li–O bond length is 1.90 Å. All Li–F bond lengths are 2.13 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to three equivalent O2- and one F1- atom to form MnO3F tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine MnO3F tetrahedra. All Mn–O bond lengths are 2.08 Å. The Mn–F bond length is 2.14 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.08 Å) and one longer (2.16 Å) Mn–O bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.15 Å) Mn–O bond lengths. In the seventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mn2+ atoms to form OMn4 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. F1- is bonded to three equivalent Li1+ and one Mn2+ atom to form FLi3Mn tetrahedra that share corners with six OMn4 tetrahedra and corners with six equivalent FLi3Mn tetrahedra.
DOI: 10.17188/1295168
title: Materials Data on Na3VO4 (SG:121) 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: 10.17188/1295169
title: Materials Data on Co2OF3 (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: 10.17188/1295170
title: Materials Data on Li4Fe7(OF7)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: 10.17188/1295171
title: Materials Data on MnOF (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: 10.17188/1295172
title: Materials Data on LiFe4(BO3)4 (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: 10.17188/1295173
title: Materials Data on LiFe2(BO3)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: 10.17188/1295175
title: Materials Data on V3OF11 (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: 10.17188/1295176
title: Materials Data on NaCr2O4 (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: 10.17188/1295177
title: Materials Data on LiVOF3 (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: 10.17188/1295178
title: Materials Data on Li5NiO3F2 (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: 10.17188/1295179
title: Materials Data on Mn3OF5 (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