cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307201
title: Materials Data on Na6FeO4 (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: 10.17188/1307202
title: Materials Data on Fe2O3F (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: 10.17188/1307203
title: Materials Data on Fe2O3F by Materials Project

description: Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.42 Å. In the third Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.95 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1307204
title: Materials Data on Li2MnP2O7 (SG:15) 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: 10.17188/1307207
title: Materials Data on Co3O5F by Materials Project

description: Co3O5F is Hydrophilite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is four shorter (1.89 Å) and two longer (1.90 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. Both Co–F bond lengths are 2.03 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO6 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is four shorter (1.89 Å) and one longer (1.91 Å) Co–O bond length. The Co–F bond length is 2.20 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.86 Å) and four longer (1.89 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms.
DOI: 10.17188/1307208
title: Materials Data on LiV4OF11 (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: 10.17188/1307209
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three TaO7 pentagonal bipyramids, and edges with three TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.16 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.03 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.97–2.27 Å. In the fourth Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four TaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ta–O bond distances ranging from 1.91–2.35 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.89–2.15 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.
DOI: 10.17188/1307211
title: Materials Data on Cr(Si2O5)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: 10.17188/1307212
title: Materials Data on Fe3(OF2)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: 10.17188/1307213
title: Materials Data on Na6Fe2P(CO4)4 by Materials Project

description: Na6Fe2P(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.46–2.58 Å. Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.18 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids.
DOI: 10.17188/1307214
title: Materials Data on Li2Mn2Si2O9 (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: 10.17188/1307220
title: Materials Data on LiMn2Cr2O8 by Materials Project

description: LiCr2Mn2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.18–2.24 Å. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. There is two shorter (1.93 Å) and four longer (1.94 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms.
DOI: 10.17188/1307222
title: Materials Data on BaP3 by Materials Project

description: BaP3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.64 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three P+0.67- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two P+0.67- atoms. The P–P bond length is 2.21 Å.
DOI: 10.17188/1307224
title: Materials Data on Fe5(OF4)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: 10.17188/1307225
title: Materials Data on FeOF (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: 10.17188/1307226
title: Materials Data on Li2TiCr3O8 by Materials Project

description: LiTiO2LiCrO2(CrO2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two chromhydroxyd molecules; one LiTiO2 ribbon oriented in the (1, 1, 1) direction; and one LiCrO2 sheet oriented in the (0, 1, -1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.64 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.40 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom. In the LiCrO2 sheet, Li1+ is bonded in a distorted linear geometry to two O2- atoms. Both Li–O bond lengths are 1.67 Å. Cr+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.39–6.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Cr+3.33+ atoms.
DOI: 10.17188/1307227
title: Materials Data on Li2V3TeO8 by Materials Project

description: Li2V3TeO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent VO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.83 Å) and three longer (1.96 Å) Li–O bond length. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. Te1- is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are three shorter (2.09 Å) and three longer (2.21 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Te1- atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Te1- atom to form distorted OLiV2Te tetrahedra that share corners with four OLiV2Te tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLiV2Te tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form OLiV3 tetrahedra that share corners with six equivalent OLiV2Te tetrahedra and corners with three equivalent OLiV3 trigonal pyramids.
DOI: 10.17188/1307228
title: Materials Data on Li3Cu(NiO3)2 (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: 10.17188/1307229
title: Materials Data on Li4Ti3V3(TeO8)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: 10.17188/1307230
title: Materials Data on NbVO4 (SG:119) 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: 10.17188/1307231
title: Materials Data on Fe10O9F11 (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: 10.17188/1307232
title: Materials Data on Li2Mn3(BO3)3 (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: 10.17188/1307233
title: Materials Data on LiFe3(OF3)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: 10.17188/1307234
title: Materials Data on Li2Fe4O3F8 (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: 10.17188/1307235
title: Materials Data on LiMn2(BO3)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: 10.17188/1307236
title: Materials Data on FeOF (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: 10.17188/1307237
title: Materials Data on TiVO4 (SG:119) 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: 10.17188/1307238
title: Materials Data on Li4V3FeO10 (SG:115) 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: 10.17188/1307239
title: Materials Data on CrO (SG:131) 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: 10.17188/1307240
title: Materials Data on Li3VCr3O8 (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: 10.17188/1307241
title: Materials Data on Fe6OF11 (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: 10.17188/1307242
title: Materials Data on Mn3(O2F)2 (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: 10.17188/1307243
title: Materials Data on Li2FeOF3 (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: 10.17188/1307244
title: Materials Data on LiMnSiO4 (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