cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305596
title: Materials Data on Mn3Sn(PO4)6 by Materials Project

description: Mn3Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.95 Å) Mn–O bond length. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.92 Å) Mn–O bond length. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Mn–O bond length. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom.
DOI: 10.17188/1305597
title: Materials Data on Li2Mn(BO3)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: 10.17188/1305598
title: Materials Data on LiCr2(PS4)3 by Materials Project

description: LiCr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–S bond distances ranging from 2.62–3.06 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 trigonal bipyramid and edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.
DOI: 10.17188/1305599
title: Materials Data on Li2FeF4 by Materials Project

description: Li2FeF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.94–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.
DOI: 10.17188/1305600
title: Materials Data on Li2MnF5 (SG:19) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1305601
title: Materials Data on LiCrPO5 (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: 10.17188/1305602
title: Materials Data on Mn6O5F7 (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: 10.17188/1305603
title: Materials Data on Li2CoBO4 (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: 10.17188/1305604
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305605
title: Materials Data on LiNiBO3 (SG:174) 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: 10.17188/1305606
title: Materials Data on Li2MnF4 (SG:227) 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: 10.17188/1305607
title: Materials Data on Li2FeF4 (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: 10.17188/1305608
title: Materials Data on Li2MnFe(BO3)2 (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: 10.17188/1305609
title: Materials Data on LiMn2(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: 10.17188/1305610
title: Materials Data on Fe3(OF3)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: 10.17188/1305611
title: Materials Data on LiMnF4 (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: 10.17188/1305613
title: Materials Data on Li2Mn2(SO4)3 (SG:60) 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: 10.17188/1305614
title: Materials Data on V2O3F (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: 10.17188/1305615
title: Materials Data on Li3MnV(PO4)3 (SG:206) 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: 10.17188/1305616
title: Materials Data on Mn6OF11 (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: 10.17188/1305617
title: Materials Data on Li2VPHO5 (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: 10.17188/1305618
title: Materials Data on Li5CoHO4 (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: 10.17188/1305619
title: Materials Data on Fe6O5F7 (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: 10.17188/1305620
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: 10.17188/1305621
title: Materials Data on LiFe7(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: 10.17188/1305622
title: Materials Data on Li2AlFeO4 (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: 10.17188/1305623
title: Materials Data on Li4Mn3Fe(BO3)4 (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: 10.17188/1305624
title: Materials Data on V2O3F (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: 10.17188/1305625
title: Materials Data on Mn3OF5 (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: 10.17188/1305626
title: Materials Data on Fe4OF7 (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: 10.17188/1305627
title: Materials Data on Li3Co(BO3)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: 10.17188/1305628
title: Materials Data on Li2VFeP2(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: 10.17188/1305629
title: Materials Data on Mn2OF3 (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: 10.17188/1305630
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: 10.17188/1305631
title: Materials Data on Li4Co3(NiO4)3 (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: 10.17188/1305632
title: Materials Data on LiVP4(H2O7)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: 10.17188/1305633
title: Materials Data on Li2Co2(SO4)3 by Materials Project

description: Li2Co2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent CoO6 octahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Li–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–40°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one S6+ atom.
DOI: 10.17188/1305634
title: Materials Data on Fe6O5F7 (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: 10.17188/1305635
title: Materials Data on Li3Mn2(CoO4)2 by Materials Project

description: (LiMnO2)2LiCoO2Lix0CoO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one cobalt dihydroxide molecule; one LiCoO2 ribbon oriented in the (1, 1, 1) direction; and two LiMnO2 ribbons oriented in the (1, 1, 1) direction. In the LiCoO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.53 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.49 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Co2+ atom. In each LiMnO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.44 Å. Mn+4.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.54 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Mn+4.50+ atom.