cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292768
title: Materials Data on V3FeSb2(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: 10.17188/1292769
title: Materials Data on FeNi(PO4)2 (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: 10.17188/1292771
title: Materials Data on Li5Fe5O12 (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: 10.17188/1292772
title: Materials Data on Li8VFe7(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: 10.17188/1292773
title: Materials Data on Li9Co13O28 (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: 10.17188/1292775
title: Materials Data on Li2MnNi3O8 (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: 10.17188/1292776
title: Materials Data on Li3Mn2Ni5O12 (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: 10.17188/1292777
title: Materials Data on Li4Mn(Ni2O5)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: 10.17188/1292778
title: Materials Data on Li2Fe2Si2O7 (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: 10.17188/1292779
title: Materials Data on Li2TiMn3O8 (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: 10.17188/1292780
title: Materials Data on Li2Mn2(PO4)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: 10.17188/1292781
title: Materials Data on Li4Ni3(SnO5)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: 10.17188/1292782
title: Materials Data on Li2Mn3(PO4)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: 10.17188/1292783
title: Materials Data on Li4Mn3(PO4)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: 10.17188/1292784
title: Materials Data on Li2Fe(Si2O5)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: 10.17188/1292785
title: Materials Data on LiFe(PO3)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: 10.17188/1292786
title: Materials Data on Li3Fe(PO4)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: 10.17188/1292787
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.13 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1292788
title: Materials Data on Li2Mn(NiO3)2 by Materials Project

description: Li2Mn(NiO3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Ni4+ atoms to form OLi3MnNi2 octahedra that share a cornercorner with one OLi3MnNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ni4+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MnNi2 octahedra, edges with four equivalent OLi3MnNi2 octahedra, and edges with four equivalent OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°.
DOI: 10.17188/1292789
title: Materials Data on Li4Mn3(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: 10.17188/1292790
title: Materials Data on LiFe(PO3)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: 10.17188/1292791
title: Materials Data on LiFe2P5O16 (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: 10.17188/1292792
title: Materials Data on LiFe(PO3)4 (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: 10.17188/1292793
title: Materials Data on LiFeP2O7 (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: 10.17188/1292794
title: Materials Data on LiV2(PO4)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: 10.17188/1292795
title: Materials Data on LiFeSiO4 (SG:82) 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: 10.17188/1292796
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three LiFeSiO4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.03 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.93 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one Si4+ atom.
DOI: 10.17188/1292797
title: Materials Data on LiMn2NiO6 by Materials Project

description: LiMn2NiO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ni–O bond distances ranging from 1.90–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn+4.50+, and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi2MnNi2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn+4.50+ and one Ni2+ atom.
DOI: 10.17188/1292798
title: Materials Data on K2LiMn2O4 by Materials Project

description: K2LiMn2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.81 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and eight O2- atoms. Both K–Li bond lengths are 2.85 Å. There are a spread of K–O bond distances ranging from 2.78–3.15 Å. Li1+ is bonded in a distorted see-saw-like geometry to two equivalent K1+ and four O2- atoms. There are two shorter (2.04 Å) and two longer (2.10 Å) Li–O bond lengths. Mn+2.50+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, one Li1+, and two equivalent Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Li1+, and two equivalent Mn+2.50+ atoms.
DOI: 10.17188/1292799
title: Materials Data on Li3Mn3NiO8 (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: 10.17188/1292800
title: Materials Data on Na3Li4Mn5O9 (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: 10.17188/1292801
title: Materials Data on NaCoH2C3O7 (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: 10.17188/1292802
title: Materials Data on LiFeSiO4 (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: 10.17188/1292803
title: Materials Data on LiFeSiO4 (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: 10.17188/1292804
title: Materials Data on LiFe(PO3)4 (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: 10.17188/1292805
title: Materials Data on LiFe(PO3)3 (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: 10.17188/1292806
title: Materials Data on Li2Fe(PO3)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: 10.17188/1292807
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–73°. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.13 Å) Fe–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1292808
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1292809
title: Materials Data on LiFeSiO4 (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: 10.17188/1292810
title: Materials Data on LiFeSiO4 (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: 10.17188/1292811
title: Materials Data on K4Li3Mn2O8 (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: 10.17188/1292812
title: Materials Data on LiFeSiO4 (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: 10.17188/1292814
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1292815
title: Materials Data on Li2Fe(PO3)4 (SG:125) 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: 10.17188/1292816
title: Materials Data on LiFe2P3O11 (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: 10.17188/1292817
title: Materials Data on LiCo2P4H3O16 (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: 10.17188/1292818
title: Materials Data on LiFeSiO4 (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