cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296216
title: Materials Data on NaV5O8 by Materials Project

description: NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 2.13–2.19 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the third O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids.
DOI: 10.17188/1296218
title: Materials Data on Mn6O11F (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: 10.17188/1296219
title: Materials Data on V2OF5 (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: 10.17188/1296221
title: Materials Data on Li4Fe5Ni(PO4)6 (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: 10.17188/1296222
title: Materials Data on Li9V3P8O29 (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: 10.17188/1296223
title: Materials Data on Li4FeNi3O8 by Materials Project

description: LiFeO2(LiNiO2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one LiFeO2 ribbon oriented in the (0, 1, 1) direction and three LiNiO2 ribbons oriented in the (0, 1, 1) direction. In the LiFeO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.49 Å. Fe3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.47 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Fe3+ atom. In each LiNiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.58 Å. Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.43 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ni3+ atom.
DOI: 10.17188/1296224
title: Materials Data on Li8Co(O2F)2 (SG:36) 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: 10.17188/1296225
title: Materials Data on NaV24O58 (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: 10.17188/1296227
title: Materials Data on Li5VCr3O8 (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: 10.17188/1296228
title: Materials Data on LiCo2OF3 by Materials Project

description: LiCo2OF3 is Spinel-derived structured and crystallizes in the trigonal R3m 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 three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, and edges with six equivalent CoO2F4 octahedra. There are three shorter (2.02 Å) and three longer (2.08 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. The Li–O bond length is 1.96 Å. All Li–F bond lengths are 1.97 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent CoOF3 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent CoO2F4 octahedra. There is one shorter (1.96 Å) and one longer (2.01 Å) Co–O bond length. There are two shorter (2.15 Å) and two longer (2.19 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to one O2- and three equivalent F1- atoms to form CoOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Co–O bond length is 1.90 Å. All Co–F bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1296230
title: Materials Data on Li3Co2O2F3 (SG:139) 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: 10.17188/1296232
title: Materials Data on Li4Mn3NiO8 (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: 10.17188/1296235
title: Materials Data on Mn2OF3 (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: 10.17188/1296236
title: Materials Data on NaV2O5 by Materials Project

description: NaV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V+4.50+ atoms to form distorted corner-sharing ONa2V2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent V+4.50+ atoms.
DOI: 10.17188/1296237
title: Materials Data on Li4VFe3O8 (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: 10.17188/1296238
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.83–1.90 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. The Co–F bond length is 1.99 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.84 Å) and two longer (1.86 Å) Co–O bond length. Both Co–F bond lengths are 1.96 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. The Co–F bond length is 1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1296239
title: Materials Data on Li5Co7O3F13 (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: 10.17188/1296240
title: Materials Data on VP6(WO8)3 (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: 10.17188/1296241
title: Materials Data on Mn4O7F by Materials Project

description: Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. The Mn–F bond length is 2.16 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. The Mn–F bond length is 2.05 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms.
DOI: 10.17188/1296242
title: Materials Data on Na2NiO2 (SG:71) 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: 10.17188/1296243
title: Materials Data on VO2F by Materials Project

description: FVO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of V–O bond distances ranging from 1.67–1.95 Å. There are one shorter (2.17 Å) and one longer (2.19 Å) V–F bond lengths. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. There is one shorter (1.87 Å) and one longer (2.01 Å) V–F bond length. In the third V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There is two shorter (1.78 Å) and two longer (1.92 Å) V–O bond length. Both V–F bond lengths are 1.94 Å. In the fourth V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There is two shorter (1.81 Å) and two longer (1.90 Å) V–O bond length. Both V–F bond lengths are 1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two V5+ atoms.
DOI: 10.17188/1296244
title: Materials Data on NaNi5O6 (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: 10.17188/1296245
title: Materials Data on V4(OF3)3 (SG:3) 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: 10.17188/1296246
title: Materials Data on K4Li5Mn2O8 (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: 10.17188/1296247
title: Materials Data on VOF by Materials Project

description: VOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO2F4 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.98 Å) V–O bond length. There are two shorter (2.13 Å) and one longer (2.17 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.07 Å. In the third V3+ site, V3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both V–O bond lengths are 1.94 Å. All V–F bond lengths are 2.07 Å. In the fourth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.10 Å) and one longer (2.14 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO2F4 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All V–O bond lengths are 2.01 Å. Both V–F bond lengths are 2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.