cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293833
title: Materials Data on Li3Mn2P2O8F3 by Materials Project

description: Li3Mn2P2O8F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.30 Å) and two longer (2.36 Å) Li–O bond lengths. There are one shorter (2.36 Å) and two longer (2.56 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four equivalent O2- and three F1- atoms. All Li–O bond lengths are 2.33 Å. There are one shorter (2.17 Å) and two longer (2.30 Å) Li–F bond lengths. Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share a cornercorner with one MnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.01 Å) and two longer (2.06 Å) Mn–O bond lengths. There is one shorter (1.95 Å) and one longer (1.99 Å) Mn–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square pyramidal geometry to three Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom.
DOI: 10.17188/1293835
title: Materials Data on Li2VPO4F (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: 10.17188/1293836
title: Materials Data on LiV3F10 (SG:51) 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: 10.17188/1293837
title: Materials Data on Li3Fe4P3H12O19 (SG:161) 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: 10.17188/1293838
title: Materials Data on Li2CrPO4F (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: 10.17188/1293839
title: Materials Data on LiFeSiO4 (SG:181) 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: 10.17188/1293840
title: Materials Data on LiMn10(PO4)7 (SG:161) 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: 10.17188/1293841
title: Materials Data on LiMn4(PO4)3 (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: 10.17188/1293842
title: Materials Data on Li3Mn2P2O8F3 (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: 10.17188/1293843
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1293844
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.83 Å) and three longer (1.91 Å) Fe–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1293845
title: Materials Data on LiMnP2O7 (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: 10.17188/1293846
title: Materials Data on Li2FePO4F (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: 10.17188/1293847
title: Materials Data on Li19Cr4P8O35F (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: 10.17188/1293848
title: Materials Data on LiMnP3HO10 (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: 10.17188/1293849
title: Materials Data on Li2FePO4F (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: 10.17188/1293850
title: Materials Data on Li2FeSiO5 (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: 10.17188/1293851
title: Materials Data on LiFe(PO3)4 (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: 10.17188/1293852
title: Materials Data on Li2CrPO4F (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: 10.17188/1293853
title: Materials Data on Li3V2Fe3O10 (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: 10.17188/1293854
title: Materials Data on Li3(CoO2)4 (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: 10.17188/1293855
title: Materials Data on LiCoNiO4 (SG:74) 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: 10.17188/1293856
title: Materials Data on Li3Mn2(NiO4)2 by Materials Project

description: LiMnO2(LiNiO2)2MnO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one manganese hydroxide (mn(oh)2) molecule; one LiMnO2 ribbon oriented in the (1, 1, 1) direction; and two LiNiO2 ribbons oriented in the (1, 1, 1) direction. In the LiMnO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.60 Å. Mn+4.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.37 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Mn+4.50+ atom. In each LiNiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.45 Å. Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.56 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Ni2+ atom.
DOI: 10.17188/1293857
title: Materials Data on Li2Ti2FeO6 (SG:64) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293858
title: Materials Data on K2CoP4(HO2)8 (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: 10.17188/1293859
title: Materials Data on Li2VP4(H4O5)4 (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: 10.17188/1293860
title: Materials Data on LiFePO4 (SG:43) 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: 10.17188/1293861
title: Materials Data on Li4V3(FeO5)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: 10.17188/1293862
title: Materials Data on Li3TiNi3O8 (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: 10.17188/1293863
title: Materials Data on Li3Fe2P4HO14 (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: 10.17188/1293864
title: Materials Data on NiCO4 (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: 10.17188/1293866
title: Materials Data on LiMnPH2O5 (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
DOI: 10.17188/1293867
title: Materials Data on Li2Fe3(BO3)3 (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: 10.17188/1293868
title: Materials Data on Li2MnSi4O11 (SG:87) 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: 10.17188/1293870
title: Materials Data on K8Li9Mn4O16 (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: 10.17188/1293871
title: Materials Data on Li2Fe(PO3)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: 10.17188/1293872
title: Materials Data on Li3Fe2Co3O10 (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: 10.17188/1293873
title: Materials Data on LiFe2P2HO8 (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: 10.17188/1293874
title: Materials Data on Li2Nb6NiO18 (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: 10.17188/1293875
title: Materials Data on FeOF (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: 10.17188/1293876
title: Materials Data on LiFe3P3O11 (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: 10.17188/1293877
title: Materials Data on Li4Mn5O10 (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: 10.17188/1293878
title: Materials Data on Li2Ni3TeO8 (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: 10.17188/1293879
title: Materials Data on Li2Mn3O6 (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: 10.17188/1293880
title: Materials Data on Fe(PO3)3 by Materials Project

description: Fe(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1293881
title: Materials Data on Li3Fe2(SiO4)2 (SG:7) 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: 10.17188/1293882
title: Materials Data on Li2Zr7Fe(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: 10.17188/1293883
title: Materials Data on Li4MnF7 (SG:216) 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