cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1295287
title: Materials Data on CoOF by Materials Project

description: CoOF is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.88 Å) and two longer (1.89 Å) Co–O bond length. There are one shorter (2.12 Å) and one longer (2.21 Å) Co–F bond lengths. In the second Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.82 Å) and two longer (1.86 Å) Co–O bond length. There is two shorter (1.96 Å) and one longer (1.98 Å) Co–F bond length. In the third Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.86 Å) and one longer (1.88 Å) Co–O bond length. There are two shorter (2.01 Å) and two longer (2.04 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1295289
title: Materials Data on Ni6OF11 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1295290
title: Materials Data on LiCr2O4 (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: 10.17188/1295291
title: Materials Data on Li3(CoO2)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: 10.17188/1295292
title: Materials Data on Na5WO5 by Materials Project

description: Na5WO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.75 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with six NaO5 square pyramids, corners with three equivalent WO5 trigonal bipyramids, edges with seven NaO5 square pyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight NaO5 square pyramids, a cornercorner with one WO5 trigonal bipyramid, edges with six NaO5 square pyramids, and edges with two equivalent WO5 trigonal bipyramids. There are four shorter (2.32 Å) and one longer (2.54 Å) Na–O bond lengths. W5+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with nine NaO5 square pyramids and edges with eight NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 6–22°. In the second O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the third O2- site, O2- is bonded to five Na1+ and one W5+ atom to form a mixture of distorted edge and corner-sharing ONa5W octahedra. The corner-sharing octahedra tilt angles range from 11–17°.
DOI: 10.17188/1295293
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–1.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of Mn–F bond distances ranging from 2.13–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms.
DOI: 10.17188/1295294
title: Materials Data on LiFeSiO4 (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: 10.17188/1295298
title: Materials Data on Li3V2(O2F)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: 10.17188/1295299
title: Materials Data on Li4Mn(OF)2 by Materials Project

description: Li4Mn(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with four equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with two equivalent LiO2F2 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. Both Li–O bond lengths are 1.91 Å. Both Li–F bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 tetrahedra that share corners with two equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with four equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO2F2 tetrahedra, and edges with two equivalent LiO2F2 trigonal pyramids. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. Both Li–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with eight equivalent LiO2F2 tetrahedra and corners with eight equivalent LiO2F2 trigonal pyramids. Both Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.24 Å. O2- is bonded to four Li1+ and one Mn2+ atom to form corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom.
DOI: 10.17188/1295300
title: Materials Data on LiVOF3 (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: 10.17188/1295301
title: Materials Data on LiMn2OF3 (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: 10.17188/1295302
title: Materials Data on LiMn2OF3 by Materials Project

description: LiMn2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent MnO2F4 octahedra. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.11–2.20 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six equivalent MnOF3 tetrahedra, edges with two equivalent MnO2F4 octahedra, and edges with four equivalent LiOF5 octahedra. There are one shorter (2.06 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.22–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to one O2- and three F1- atoms to form MnOF3 tetrahedra that share corners with six equivalent LiOF5 octahedra and corners with six equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. The Mn–O bond length is 1.97 Å. There are two shorter (2.09 Å) and one longer (2.13 Å) Mn–F bond lengths. O2- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. There are three 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 rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms.
DOI: 10.17188/1295303
title: Materials Data on Li2FeSiO4 (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: 10.17188/1295304
title: Materials Data on Li2Mn(SiO3)2 by Materials Project

description: Li2Mn(SiO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.96–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.54 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.12 Å. 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 two equivalent MnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing OLi2MnSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1295306
title: Materials Data on Li2Mn4OF8 (SG:18) 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: 10.17188/1295307
title: Materials Data on Li2Mn2F7 (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: 10.17188/1295308
title: Materials Data on Li2Fe4OF8 (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: 10.17188/1295310
title: Materials Data on Li3V2(O2F)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: 10.17188/1295313
title: Materials Data on LiFe4(BO3)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: 10.17188/1295314
title: Materials Data on Li2Cu5F12 by Materials Project

description: Li2Cu5F12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Li–F bond distances ranging from 1.95–2.31 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four CuF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There is two shorter (1.87 Å) and two longer (1.91 Å) Li–F bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (1.96 Å) and two longer (2.30 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF6 octahedra, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CuF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two CuF6 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cu–F bond distances ranging from 1.95–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Cu2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.
DOI: 10.17188/1295316
title: Materials Data on Li3MnFeCo(PO4)3 (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: 10.17188/1295317
title: Materials Data on Li3CrCo3O8 (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: 10.17188/1295318
title: Materials Data on Li3MnFeCo(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: 10.17188/1295319
title: Materials Data on LiMnF4 (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: 10.17188/1295320
title: Materials Data on Co6O7F5 (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: 10.17188/1295321
title: Materials Data on VOF2 (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: 10.17188/1295325
title: Materials Data on Mn6OF11 by Materials Project

description: Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.47 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–F bond distances ranging from 2.10–2.22 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.17 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.10–2.23 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.
DOI: 10.17188/1295327
title: Materials Data on Fe4O5F3 (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