cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294117
title: Materials Data on Li4Co3O3F4 by Materials Project

description: Li4Co3O3F4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share a cornercorner with one CoO6 octahedra, corners with five LiOF5 octahedra, edges with four equivalent CoO5F octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Li–O bond length is 2.16 Å. There are one shorter (2.06 Å) and four longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one CoO5F octahedra, corners with five LiOF5 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–F bond distances ranging from 2.01–2.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share a cornercorner with one LiF6 octahedra, corners with five equivalent CoO5F octahedra, edges with four equivalent LiOF5 octahedra, and edges with eight CoO5F octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.09 Å) and one longer (2.22 Å) Co–O bond lengths. The Co–F bond length is 2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiOF5 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve CoO5F octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.26 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Co2+ atoms to form OLiCo5 octahedra that share a cornercorner with one FLi6 octahedra, corners with five equivalent OLiCo5 octahedra, edges with four equivalent FLi5Co octahedra, and edges with eight OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with two equivalent FLi5Co octahedra, corners with four equivalent OCo6 octahedra, and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Co2+ atom to form FLi5Co octahedra that share a cornercorner with one OCo6 octahedra, corners with five FLi5Co octahedra, edges with four equivalent OLiCo5 octahedra, and edges with eight FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLiCo5 octahedra, corners with five FLi5Co octahedra, and edges with twelve FLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1294119
title: Materials Data on Li3Mn(PO4)2 (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: 10.17188/1294120
title: Materials Data on V3(O2F)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: 10.17188/1294127
title: Materials Data on Na2CrO4 (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: 10.17188/1294129
title: Materials Data on VOF2 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294130
title: Materials Data on Li5TiV3O8 (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: 10.17188/1294131
title: Materials Data on Li4Ti3Fe3(CuO8)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: 10.17188/1294132
title: Materials Data on Co3(O2F)2 by Materials Project

description: Co3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to five O2- and one F1- atom to form distorted CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. The Co–F bond length is 2.40 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. Both Co–F bond lengths are 2.10 Å. In the third Co+3.33+ site, Co+3.33+ 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 CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.85 Å) and two longer (1.87 Å) Co–O bond length. Both Co–F bond lengths are 1.87 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. All Co–O bond lengths are 1.87 Å. There are a spread of Co–F bond distances ranging from 1.95–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Co+3.33+ atoms.
DOI: 10.17188/1294133
title: Materials Data on Li6Co3Ni5O16 (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: 10.17188/1294135
title: Materials Data on Li2Mn3WO8 (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: 10.17188/1294136
title: Materials Data on Co3(O2F)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: 10.17188/1294138
title: Materials Data on MnOF (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: 10.17188/1294139
title: Materials Data on V4O7F5 (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: 10.17188/1294140
title: Materials Data on Li3VFe3O8 (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: 10.17188/1294141
title: Materials Data on Cr4OF11 (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: 10.17188/1294142
title: Materials Data on V4O7F5 (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: 10.17188/1294143
title: Materials Data on Li8TiNi7O16 (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: 10.17188/1294144
title: Materials Data on V2O3F by Materials Project

description: V2O3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V2O3F sheet oriented in the (-1, 1, 2) direction. there are five inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.50–2.58 Å. The V–F bond length is 2.55 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.58 Å) and two longer (2.35 Å) V–O bond length. Both V–F bond lengths are 2.17 Å. In the third V+3.50+ site, V+3.50+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) V–F bond length. In the fourth V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) V–O bond length. In the fifth V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.50+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two V+3.50+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two V+3.50+ atoms.
DOI: 10.17188/1294145
title: Materials Data on V4O7F5 by Materials Project

description: V4O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of V–O bond distances ranging from 1.65–2.24 Å. There are a spread of V–F bond distances ranging from 1.93–2.01 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.65–2.26 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) V–F bond length. In the third V+4.75+ site, V+4.75+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of V–O bond distances ranging from 1.66–2.24 Å. There is two shorter (1.97 Å) and one longer (2.01 Å) V–F bond length. In the fourth V+4.75+ site, V+4.75+ is bonded to four O2- and two F1- atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. There is one shorter (1.96 Å) and one longer (1.97 Å) V–F bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two V+4.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.75+ atoms.
DOI: 10.17188/1294146
title: Materials Data on Na6NiO4 (SG:137) 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: 10.17188/1294147
title: Materials Data on Li5Ti2V3O10 (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: 10.17188/1294148
title: Materials Data on Li4Ti3Mn2Nb3O16 (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: 10.17188/1294149
title: Materials Data on Li6Mn5Ni3O16 (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: 10.17188/1294150
title: Materials Data on Li4Nb2Ni3Sn3O16 (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: 10.17188/1294151
title: Materials Data on Li3TiV2O6 (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: 10.17188/1294152
title: Materials Data on V2O3F by Materials Project

description: V2O3F is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with four equivalent VO5F octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. Both V–F bond lengths are 2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight equivalent VO5F octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.97 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 2.06 Å. In the third V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There is one shorter (1.77 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.43 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO4F2 octahedra and an edgeedge with one VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.78 Å) and four longer (1.97 Å) V–O bond length. The V–F bond length is 2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three V+3.50+ atoms.
DOI: 10.17188/1294153
title: Materials Data on Na3VO3 (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: 10.17188/1294154
title: Materials Data on Cr4OF11 by Materials Project

description: Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–F bond distances ranging from 1.93–1.95 Å. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. O2- is bonded in a bent 150 degrees geometry to two Cr+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 Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.
DOI: 10.17188/1294155
title: Materials Data on V3O5F (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: 10.17188/1294156
title: Materials Data on NaCo3O4 (SG:31) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294157
title: Materials Data on Li4NbTe2WO12 (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