cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292079
title: Materials Data on Co2NiO6 (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: 10.17188/1292080
title: Materials Data on Li3Fe(PO4)2 (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: 10.17188/1292081
title: Materials Data on MnCoO4 by Materials Project

description: MnCoO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Mn–O bond lengths are 1.91 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.84 Å) and four longer (1.87 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Co4+ atom.
DOI: 10.17188/1292082
title: Materials Data on Co5SbO12 (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: 10.17188/1292083
title: Materials Data on Li3Fe(PO4)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: 10.17188/1292084
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four 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 non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, 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.
DOI: 10.17188/1292085
title: Materials Data on LiMnPO4 (SG:37) 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: 10.17188/1292086
title: Materials Data on LiCr(SiO3)2 (SG:61) 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: 10.17188/1292087
title: Materials Data on LiMnPO4 (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: 10.17188/1292088
title: Materials Data on Mn2FeO3 by Materials Project

description: Mn2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with six MnO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.22–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.26 Å) and four longer (2.27 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.24 Å) and two longer (2.26 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent FeO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.22–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ and two equivalent Fe2+ atoms to form OMn4Fe2 octahedra that share corners with six OMn2Fe4 octahedra and edges with twelve OMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to five Mn2+ and one Fe2+ atom to form a mixture of edge and corner-sharing OMn5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Mn2+ and two equivalent Fe2+ atoms to form OMn4Fe2 octahedra that share corners with six equivalent OMn5Fe octahedra and edges with twelve OMn4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1292089
title: Materials Data on Li2MnP2O7 (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: 10.17188/1292090
title: Materials Data on Li4Mn3Cu(PO4)4 (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: 10.17188/1292091
title: Materials Data on Li6MnSiO6 (SG:198) 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: 10.17188/1292092
title: Materials Data on Li2MnP2O7 (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: 10.17188/1292093
title: Materials Data on Rb2CoO3 by Materials Project

description: Rb2CoO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.32 Å. Co4+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There is one shorter (1.80 Å) and four longer (1.90 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Rb1+ and one Co4+ atom.
DOI: 10.17188/1292094
title: Materials Data on Li2MnP2O7 (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: 10.17188/1292095
title: Materials Data on Li3MnPO5 (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: 10.17188/1292096
title: Materials Data on Li5MnP3O11 (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: 10.17188/1292097
title: Materials Data on Li2TiCoO4 by Materials Project

description: Li2CoTiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.04 Å) and two longer (2.43 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.06 Å) and two longer (2.19 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (1.96 Å) and four longer (2.04 Å) Ti–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.06 Å) and two longer (2.21 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ti4+, and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Li bond length is 2.19 Å. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Co2+ atom to form OLi3Ti2Co octahedra that share corners with six equivalent OLi3Ti2Co octahedra and edges with twelve OLi3TiCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Co bond length is 2.21 Å.
DOI: 10.17188/1292098
title: Materials Data on Li4Mn(PO4)2 by Materials Project

description: Li4Mn(PO4)2 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.27 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1292099
title: Materials Data on CoSnO3 by Materials Project

description: CoSnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent SnO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.08 Å) and three longer (2.24 Å) Co–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.06 Å) and three longer (2.16 Å) Sn–O bond lengths. O2- is bonded to two equivalent Co2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCo2Sn2 trigonal pyramids.
DOI: 10.17188/1292101
title: Materials Data on Be(CoO2)2 (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: 10.17188/1292102
title: Materials Data on Li2MnV2(PO4)3 (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: 10.17188/1292103
title: Materials Data on Li7Mn4P9O32 (SG:114) 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: 10.17188/1292104
title: Materials Data on Li2Cr3(SiO3)4 (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: 10.17188/1292105
title: Materials Data on FeCo3O8 by Materials Project

description: FeCo3O8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.95 Å) and three longer (2.06 Å) Fe–O bond lengths. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.85–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.
DOI: 10.17188/1292106
title: Materials Data on LiFePO4 (SG:170) 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: 10.17188/1292107
title: Materials Data on LiNiP2O7 (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: 10.17188/1292108
title: Materials Data on Li3V(Si2O5)3 (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: 10.17188/1292109
title: Materials Data on Li4Mn3Fe3(TeO8)2 (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: 10.17188/1292110
title: Materials Data on V5CoO12 (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: 10.17188/1292111
title: Materials Data on MnCo3O8 (SG:186) 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: 10.17188/1292112
title: Materials Data on NbCo3O8 by Materials Project

description: NbCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+3.67+ atoms.