cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293430
title: Materials Data on Li2VO2F by Materials Project

description: Li2VO2F 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 five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with six LiO5F octahedra, and edges with six equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.02–2.24 Å. The Li–F bond length is 2.58 Å. In the second Li1+ site, Li1+ is bonded to two O2- and four equivalent F1- atoms to form distorted LiO2F4 octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (2.02 Å) and one longer (2.60 Å) Li–O bond lengths. There are two shorter (2.02 Å) and two longer (2.05 Å) Li–F bond lengths. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two LiO5F octahedra, corners with four equivalent VO5F octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. The V–F bond length is 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. F1- is bonded to five Li1+ and one V3+ atom to form distorted FLi5V octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi5V octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1293431
title: Materials Data on Li2MnF4 (SG:111) 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: 10.17188/1293432
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the orthorhombic Pnma 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 a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–F bond distances ranging from 1.89–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share corners with four equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, and edges with four equivalent FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, edges with four equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn trigonal pyramids.
DOI: 10.17188/1293434
title: Materials Data on Fe2O3F (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: 10.17188/1293435
title: Materials Data on V(CO3)2 (SG:148) 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: 10.17188/1293436
title: Materials Data on Fe4O5F3 by Materials Project

description: Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Fe–O bond lengths are 1.99 Å. There are one shorter (2.12 Å) and one longer (2.23 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. The Fe–F bond length is 2.37 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.04 Å) and one longer (2.10 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1293437
title: Materials Data on LiVPO5 (SG:19) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293438
title: Materials Data on Li4V5(P3O11)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: 10.17188/1293439
title: Materials Data on Fe4O7F (SG:44) 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: 10.17188/1293440
title: Materials Data on LiP2WO8 (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: 10.17188/1293441
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–F bond distances ranging from 1.98–2.17 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1293442
title: Materials Data on LiCr2CoO6 by Materials Project

description: LiCr2CoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five 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 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four 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 11–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent OLi2Cr3 square pyramids, corners with two equivalent OLiCrCo2 trigonal pyramids, and edges with two equivalent OLi2Cr2Co square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2Cr2Co square pyramids, corners with three equivalent OLiCrCo2 trigonal pyramids, and edges with four OLi2Cr2Co square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with four equivalent OLi2Cr3 square pyramids, edges with four OLi2Cr2Co square pyramids, and edges with two equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms.
DOI: 10.17188/1293443
title: Materials Data on Li2Co2(SiO3)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: 10.17188/1293444
title: Materials Data on LiMnF3 by Materials Project

description: LiMnF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent MnF6 pentagonal pyramids, edges with three equivalent MnF6 pentagonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–2.07 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent MnF6 pentagonal pyramids, corners with four equivalent LiF5 trigonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1293445
title: Materials Data on LiPWO5 (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: 10.17188/1293446
title: Materials Data on Li4Co(SiO3)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: 10.17188/1293447
title: Materials Data on Mn3O5F by Materials Project

description: Mn3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ 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 43–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. The Mn–F bond length is 2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ 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 50–52°. There is four shorter (1.95 Å) and two longer (2.00 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ 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 43–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.02 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1293448
title: Materials Data on LiNiCO4 (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: 10.17188/1293449
title: Materials Data on LiP2WO7 (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: 10.17188/1293450
title: Materials Data on LiV3P5O19 (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: 10.17188/1293451
title: Materials Data on Li2Co2Si2O7 (SG:40) 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: 10.17188/1293452
title: Materials Data on LiP2WO8 (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: 10.17188/1293453
title: Materials Data on LiFe2(CO3)4 by Materials Project

description: LiFe2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe site, Fe is bonded in a pentagonal pyramidal geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Fe and one C atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.
DOI: 10.17188/1293454
title: Materials Data on LiP3(WO6)2 (SG:167) 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: 10.17188/1293455
title: Materials Data on Li3P2WO8 (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: 10.17188/1293456
title: Materials Data on LiVP2O7 (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: 10.17188/1293457
title: Materials Data on V2NiH6(NO3)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: 10.17188/1293458
title: Materials Data on Li2Co(Si2O5)2 (SG:19) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1293459
title: Materials Data on LiFe(CO3)2 (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