cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293403
title: Materials Data on V3O5F by Materials Project

description: V3O5F is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.94 Å) and four longer (2.01 Å) V–O bond length. The V–F bond length is 2.17 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.92–2.01 Å. The V–F bond length is 2.09 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.87 Å) and two longer (1.93 Å) V–O bond length. There are one shorter (2.10 Å) and one longer (2.12 Å) V–F bond lengths. In the fourth V+3.67+ site, V+3.67+ 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 42–53°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. The V–F bond length is 2.12 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. The V–F bond length is 2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.
DOI: 10.17188/1293404
title: Materials Data on V3OF11 (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: 10.17188/1293405
title: Materials Data on Yb2(WO4)3 (SG:60) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293406
title: Materials Data on Li4CoO4 (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: 10.17188/1293407
title: Materials Data on LiMn2(BO3)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: 10.17188/1293409
title: Materials Data on LiCoPO4F (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: 10.17188/1293410
title: Materials Data on CoOF (SG:92) 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: 10.17188/1293411
title: Materials Data on LiMnF3 (SG:63) 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: 10.17188/1293412
title: Materials Data on Co4OF11 by Materials Project

description: Co4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. The Co–O bond length is 1.76 Å. There are a spread of Co–F bond distances ranging from 1.87–2.01 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Co–F bond distances ranging from 1.86–1.97 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. The Co–O bond length is 1.84 Å. There are a spread of Co–F bond distances ranging from 1.89–2.07 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Co–F bond distances ranging from 1.87–1.98 Å. O2- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Co+3.25+ atoms.
DOI: 10.17188/1293413
title: Materials Data on Li2Fe3TeO8 (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: 10.17188/1293414
title: Materials Data on FeOF (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293415
title: Materials Data on LiMn2F5 by Materials Project

description: LiMn2F5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–F bond distances ranging from 2.09–2.30 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three equivalent Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with three equivalent FLiMn3 trigonal pyramids, edges with two equivalent FLi2Mn2 tetrahedra, and edges with two equivalent FLiMn3 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with two equivalent FLiMn3 trigonal pyramids, and edges with four equivalent FLiMn3 trigonal pyramids.
DOI: 10.17188/1293416
title: Materials Data on Li3MnF5 (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: 10.17188/1293417
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: 10.17188/1293418
title: Materials Data on Li4Mn5Cr(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: 10.17188/1293419
title: Materials Data on Li2Cr3CoO8 by Materials Project

description: Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with five equivalent OLi2Cr2Co square pyramids and edges with four equivalent OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2Cr2Co square pyramids.
DOI: 10.17188/1293420
title: Materials Data on Li3Mn2F7 (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: 10.17188/1293421
title: Materials Data on V3O5F by Materials Project

description: V3O5F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ 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 49–51°. There is two shorter (1.96 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. The V–F bond length is 2.08 Å. In the third V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (1.96 Å) and two longer (2.04 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.81–1.99 Å. The V–F bond length is 2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.
DOI: 10.17188/1293422
title: Materials Data on Fe7(SiO6)2 by Materials Project

description: Fe7(SiO6)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are two shorter (1.98 Å) and four longer (2.15 Å) Fe–O bond lengths. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.22 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.90 Å) and two longer (1.94 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Si–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.29+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.29+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.29+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.29+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.29+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.29+ atoms.
DOI: 10.17188/1293423
title: Materials Data on Ti3Fe2P6WO24 (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: 10.17188/1293424
title: Materials Data on Fe2O3F (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: 10.17188/1293426
title: Materials Data on Li2VO2F (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: 10.17188/1293427
title: Materials Data on LiV3O8 by Materials Project

description: LiV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three equivalent VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.14 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–O bond distances ranging from 1.68–2.26 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent VO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.67–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two V5+ atoms.
DOI: 10.17188/1293429
title: Materials Data on Li2Co2C2O7 (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