cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293922
title: Materials Data on Li4Mn7(OF7)2 by Materials Project

description: Li4Mn7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with ten MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. The Li–O bond length is 2.06 Å. There are two shorter (2.01 Å) and one longer (2.13 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eleven MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Li–F bond distances ranging from 1.93–1.99 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiOF3 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiOF3 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnF6 octahedra. Both Mn–O bond lengths are 2.05 Å. All Mn–F bond lengths are 2.29 Å. In the fourth Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnF6 octahedra. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.28 Å) and two longer (2.34 Å) Mn–F bond lengths. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1293923
title: Materials Data on Li3Mn5F15 (SG:100) 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: 10.17188/1293924
title: Materials Data on LiMnF4 (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: 10.17188/1293925
title: Materials Data on Cr(Bi7O12)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: 10.17188/1293926
title: Materials Data on Ba2LiVP2O9 (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: 10.17188/1293927
title: Materials Data on Na2LiVPO6 (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: 10.17188/1293928
title: Materials Data on V12PbO30 (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: 10.17188/1293929
title: Materials Data on RbLiVPO5 (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: 10.17188/1293930
title: Materials Data on Li2Co(CO3)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: 10.17188/1293931
title: Materials Data on Ba5Mn5O14 (SG:40) 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: 10.17188/1293932
title: Materials Data on Li3Ti2Mn5O12 (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: 10.17188/1293933
title: Materials Data on Li8Mn(O2F)2 by Materials Project

description: Li8Mn(O2F)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO2F2 tetrahedra, corners with eight LiO3F tetrahedra, and edges with four LiO2F2 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. In the third Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with three equivalent MnO2F2 tetrahedra, corners with seven LiO2F2 tetrahedra, and edges with three LiO4 tetrahedra. There is one shorter (1.86 Å) and one longer (2.01 Å) Li–O bond length. Both Li–F bond lengths are 1.96 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent MnO2F2 tetrahedra, corners with nine LiO4 tetrahedra, and edges with four LiO2F2 tetrahedra. There are one shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. The Li–F bond length is 2.05 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with eleven LiO4 tetrahedra, an edgeedge with one MnO2F2 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. The Li–F bond length is 2.06 Å. Mn2+ is bonded to two O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with twelve LiO4 tetrahedra and edges with two equivalent LiO3F tetrahedra. There is one shorter (1.93 Å) and one longer (2.02 Å) Mn–O bond length. Both Mn–F bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn2+ atom to form OLi4Mn trigonal bipyramids that share corners with six equivalent FLi4Mn trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. F1- is bonded to four Li1+ and one Mn2+ atom to form FLi4Mn trigonal bipyramids that share corners with three equivalent OLi4Mn trigonal bipyramids and corners with three equivalent FLi4Mn trigonal bipyramids.
DOI: 10.17188/1293934
title: Materials Data on Li3MnPCO7 (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: 10.17188/1293940
title: Materials Data on NaLiMnPCO7 (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: 10.17188/1293941
title: Materials Data on K2LiMnPCO7 (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: 10.17188/1293943
title: Materials Data on Li3MnP2HO8 (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: 10.17188/1293944
title: Materials Data on Na2SrLiVP2O9 (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: 10.17188/1293945
title: Materials Data on Na2LiCaVP2O9 (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: 10.17188/1293946
title: Materials Data on La8Ni4O17 (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: 10.17188/1293947
title: Materials Data on Rb2LiV(PO4)2 (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: 10.17188/1293948
title: Materials Data on SrLiVPO6 (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: 10.17188/1293949
title: Materials Data on Na3LiMnBPO7 (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: 10.17188/1293950
title: Materials Data on Li5Cr2O8 (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: 10.17188/1293951
title: Materials Data on Li2VO2F (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: 10.17188/1293952
title: Materials Data on V3O7F (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: 10.17188/1293953
title: Materials Data on LiMnPH2O5 (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: 10.17188/1293954
title: Materials Data on RbLiMnP3HO10 (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: 10.17188/1293955
title: Materials Data on Ti3Fe9O16 (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: 10.17188/1293956
title: Materials Data on Li(FeO2)3 (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: 10.17188/1293957
title: Materials Data on BaLiCaVP2O9 (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: 10.17188/1293958
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1293959
title: Materials Data on Mn3OF6 (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: 10.17188/1293960
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1293961
title: Materials Data on Mn3OF6 (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: 10.17188/1293962
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1293963
title: Materials Data on Ta2MnO6 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293964
title: Materials Data on Li8MnCo7(PO4)12 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293965
title: Materials Data on Mn2OF3 (SG:164) 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: 10.17188/1293966
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1293967
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1293969
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1293970
title: Materials Data on V6O5F8 (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: 10.17188/1293971
title: Materials Data on Li6V3P8O29 (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: 10.17188/1293972
title: Materials Data on MnNi3O4 (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: 10.17188/1293973
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1293975
title: Materials Data on Li2Mn2C2O7 by Materials Project

description: Li2Mn2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.27 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO5 square pyramids, edges with two equivalent MnO5 square pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO5 square pyramids, a cornercorner with one LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded to four Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one C4+ atom.
DOI: 10.17188/1293976
title: Materials Data on Li3Fe5O12 (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: 10.17188/1293977
title: Materials Data on LiMnOF2 (SG:29) 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