cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1293978
title: Materials Data on Li2Ni(CO3)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: 10.17188/1293979
title: Materials Data on KV6O14 (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: 10.17188/1294017
title: Materials Data on LiMn3OF8 (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: 10.17188/1294018
title: Materials Data on Li2MnSiO4 (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: 10.17188/1294019
title: Materials Data on Li2VCrP2(O4F)2 (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: 10.17188/1294021
title: Materials Data on Li2VCrP2(HO5)2 (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: 10.17188/1294022
title: Materials Data on Li6V3P8O29 (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: 10.17188/1294023
title: Materials Data on Li2VCrP2(O4F)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: 10.17188/1294024
title: Materials Data on Li2Mn4O5F3 (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: 10.17188/1294025
title: Materials Data on Cr2O5F2 (SG:114) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294026
title: Materials Data on LiMnOF2 (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: 10.17188/1294027
title: Materials Data on La7Mn8O23 (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: 10.17188/1294028
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
DOI: 10.17188/1294029
title: Materials Data on WOF4 (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: 10.17188/1294030
title: Materials Data on Li6V3P8O29 (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: 10.17188/1294031
title: Materials Data on Li2VCrP2(O4F)2 (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: 10.17188/1294032
title: Materials Data on Li2Mn3F8 (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: 10.17188/1294033
title: Materials Data on Li3Co2(GeO4)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: 10.17188/1294034
title: Materials Data on Li7Cr7P6(O8F)3 (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: 10.17188/1294035
title: Materials Data on Li3Fe3(PO4)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: 10.17188/1294036
title: Materials Data on Li7V7P6(O8F)3 (SG:173) 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: 10.17188/1294037
title: Materials Data on Li7Mn7P6(O8F)3 (SG:173) 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: 10.17188/1294038
title: Materials Data on Li6CoOF6 (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: 10.17188/1294039
title: Materials Data on NaVPO5 (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: 10.17188/1294040
title: Materials Data on Na2CuP by Materials Project

description: Na2CuP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Na–P bond distances ranging from 2.95–3.10 Å. Cu1+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.24 Å. P3- is bonded in a 10-coordinate geometry to eight equivalent Na1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1294041
title: Materials Data on NaCo2P3O10 (SG:11) 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: 10.17188/1294042
title: Materials Data on NaVO3 by Materials Project

description: NaVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.33 Å) Na–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1294043
title: Materials Data on V3OF11 by Materials Project

description: (VF4)2VOF3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of V–F bond distances ranging from 1.76–1.97 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.76 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. The F–V bond length is 1.77 Å. In the VOF3 sheet, V+4.33+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There is one shorter (1.66 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.23 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V+4.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent V+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom.
DOI: 10.17188/1294044
title: Materials Data on Li3MnVP2(O4F)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: 10.17188/1294045
title: Materials Data on Co6O5F7 by Materials Project

description: Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.89 Å) and one longer (1.91 Å) Co–O bond length. All Co–F bond lengths are 2.02 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Co–O bond length is 1.86 Å. There are one shorter (2.01 Å) and four longer (2.05 Å) Co–F bond lengths. In the third Co+2.83+ site, Co+2.83+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–O bond lengths are 1.91 Å. Both Co–F bond lengths are 2.16 Å. In the fourth Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are one shorter (2.00 Å) and two longer (2.13 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms.
DOI: 10.17188/1294046
title: Materials Data on Li2VCrO4 (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: 10.17188/1294047
title: Materials Data on Li5Mn3Cr2O10 (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: 10.17188/1294049
title: Materials Data on V6O11F (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: 10.17188/1294051
title: Materials Data on Li7Fe4NiO12 (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: 10.17188/1294052
title: Materials Data on V3O5F by Materials Project

description: V3O5F is beta Vanadium nitride-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 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 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. The V–F bond length is 2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (1.98 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is four shorter (1.96 Å) and two longer (1.98 Å) V–O bond length. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.79 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped 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: 10.17188/1294053
title: Materials Data on Li7Co(OF)3 (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: 10.17188/1294054
title: Materials Data on Li3CoO2F (SG:58) 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: 10.17188/1294055
title: Materials Data on Co3OF5 (SG:65) 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: 10.17188/1294056
title: Materials Data on Li5Cr3FeO8 by Materials Project

description: LiCrO2Li4Cr2FeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one LiCrO2 ribbon oriented in the (0, 1, 1) direction and one Li4Cr2FeO6 framework. In the LiCrO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.43 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Cr3+ atom. In the Li4Cr2FeO6 framework, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.68–1.99 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.56 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.48 Å. In the second Cr3+ site, Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.40 Å. Fe2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom.
DOI: 10.17188/1294081
title: Materials Data on Cr4CuO12 (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: 10.17188/1294082
title: Materials Data on V6O5F19 (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: 10.17188/1294083
title: Materials Data on LiCo2OF3 (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: 10.17188/1294085
title: Materials Data on Co6O7F5 (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