cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1305247
title: Materials Data on Ti3Fe2Cu(PO4)6 by Materials Project

description: Ti3Fe2Cu(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.03 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.09 Å) Ti–O bond length. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CuO6 octahedra. There are three shorter (2.13 Å) and three longer (2.23 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.22 Å) Fe–O bond lengths. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.17 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1305248
title: Materials Data on Li9Mn3(WO4)7 by Materials Project

description: Li9Mn3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. There are three inequivalent W+5.86+ sites. In the first W+5.86+ site, W+5.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.24 Å) W–O bond lengths. In the second W+5.86+ site, W+5.86+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the third W+5.86+ site, W+5.86+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.86+, and one Mn2+ atom to form distorted edge-sharing OLi2MnW3 octahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W+5.86+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.86+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.86+ atom. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+, one W+5.86+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom.
DOI: 10.17188/1305249
title: Materials Data on V6O7F5 (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: 10.17188/1305250
title: Materials Data on Mn4O7F (SG:4) 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: 10.17188/1305252
title: Materials Data on LiFe2OF3 (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: 10.17188/1305253
title: Materials Data on LiCrP2O7 (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: 10.17188/1305254
title: Materials Data on MnP2WO8 (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: 10.17188/1305255
title: Materials Data on V2O3 by Materials Project

description: V2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ 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 0–67°. There are a spread of V–O bond distances ranging from 1.97–2.17 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of V–O bond distances ranging from 1.95–2.19 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 2.00–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded to four V3+ atoms to form OV4 tetrahedra that share a cornercorner with one OV6 octahedra, corners with two equivalent OV4 tetrahedra, corners with three equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with two equivalent OV4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth O2- site, O2- is bonded to four V3+ atoms to form OV4 trigonal pyramids that share a cornercorner with one OV6 octahedra, corners with three equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, and edges with two equivalent OV4 trigonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the fifth O2- site, O2- is bonded to six V3+ atoms to form distorted OV6 octahedra that share corners with two equivalent OV4 tetrahedra, corners with two equivalent OV4 trigonal pyramids, edges with two equivalent OV6 octahedra, and edges with four equivalent OV4 tetrahedra.
DOI: 10.17188/1305256
title: Materials Data on Li2PrP2 by Materials Project

description: Li2PrP2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P+2.50- atoms to form LiP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent LiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are three shorter (2.58 Å) and one longer (2.60 Å) Li–P bond lengths. Pr3+ is bonded to six equivalent P+2.50- atoms to form PrP6 octahedra that share corners with twelve equivalent LiP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent LiP4 tetrahedra. All Pr–P bond lengths are 2.95 Å. P+2.50- is bonded to four equivalent Li1+ and three equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing PLi4Pr3 pentagonal bipyramids.
DOI: 10.17188/1305259
title: Materials Data on LiMnF3 (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: 10.17188/1305260
title: Materials Data on MnOF (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: 10.17188/1305261
title: Materials Data on Li2Mn3F8 (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: 10.17188/1305262
title: Materials Data on Mn8O13F3 (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: 10.17188/1305263
title: Materials Data on Li10Mn2Fe3Co3O16 (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: 10.17188/1305264
title: Materials Data on Li5Fe8(BO3)8 (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: 10.17188/1305265
title: Materials Data on Mn12O7F17 (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: 10.17188/1305266
title: Materials Data on Li32Ti13Cr3O48 (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: 10.17188/1305267
title: Materials Data on LiMn2F5 (SG:33) 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: 10.17188/1305268
title: Materials Data on LiFeBO3 (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
DOI: 10.17188/1305271
title: Materials Data on Mn3O5F (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: 10.17188/1305272
title: Materials Data on Li10Ti2Mn3Ni3O16 (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: 10.17188/1305273
title: Materials Data on Na4CoO4 (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: 10.17188/1305274
title: Materials Data on Li32Ti3Cr13O48 (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: 10.17188/1305275
title: Materials Data on Li4MnF7 (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: 10.17188/1305276
title: Materials Data on Li2MnF4 (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: 10.17188/1305277
title: Materials Data on LiV4O5F7 (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: 10.17188/1305278
title: Materials Data on Li2VO2F (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: 10.17188/1305279
title: Materials Data on Mn6O5F7 (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: 10.17188/1305280
title: Materials Data on Mn6O5F7 (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: 10.17188/1305282
title: Materials Data on Ba6YBr15 by Materials Project

description: Ba6YBr15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.22–3.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.19–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.43 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.33 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.65 Å. Y3+ is bonded in a pentagonal bipyramidal geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.76–3.01 Å. There are fifteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to three Ba2+ and one Y3+ atom to form distorted edge-sharing BrBa3Y trigonal pyramids. In the fourteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the fifteenth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms.
DOI: 10.17188/1305283
title: Materials Data on Li8Mn13Cr3O32 (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: 10.17188/1305284
title: Materials Data on Li5Mn2Fe17O32 (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: 10.17188/1305285
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (1, 0, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1305286
title: Materials Data on Li3FeS3 by Materials Project

description: Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.93 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–2.56 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 28–67°.