cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292442
title: Materials Data on K2OsO5 by Materials Project

description: K2OsO5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.34 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.84 Å) and three longer (3.07 Å) K–O bond lengths. There are two inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the sixth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the seventh O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom.
DOI: 10.17188/1292444
title: Materials Data on KTcO4 by Materials Project

description: KTcO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.87 Å) and four longer (2.94 Å) K–O bond lengths. Tc7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Tc–O bond lengths are 1.74 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Tc7+ atom.
DOI: 10.17188/1292445
title: Materials Data on Li2CuPO4 by Materials Project

description: Li2CuPO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Cu1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1292447
title: Materials Data on CrHSe3O8 (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: 10.17188/1292448
title: Materials Data on Li7V3P8O29 (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: 10.17188/1292450
title: Materials Data on Li3V3P8O29 (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: 10.17188/1292451
title: Materials Data on Mn7Co(PO4)12 (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: 10.17188/1292452
title: Materials Data on LiTi2V3O12 (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: 10.17188/1292453
title: Materials Data on Sr21Co14O43 (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: 10.17188/1292454
title: Materials Data on LiNiPO4 (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: 10.17188/1292455
title: Materials Data on Li6Cr3Sb(PO4)6 (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: 10.17188/1292456
title: Materials Data on LiNiPO4 (SG:61) 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: 10.17188/1292457
title: Materials Data on Li4Mn3Co3(NiO8)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: 10.17188/1292458
title: Materials Data on Li5Cr2Fe3(PO4)6 (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: 10.17188/1292459
title: Materials Data on Mn11In25O48 (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: 10.17188/1292460
title: Materials Data on LiNiPO4 (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: 10.17188/1292461
title: Materials Data on Fe3Co2Cu(PO4)6 (SG:146) 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: 10.17188/1292462
title: Materials Data on MnVHPbO5 (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: 10.17188/1292463
title: Materials Data on Li3TiMn2O6 by Materials Project

description: Li3TiMn2O6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are two shorter (2.21 Å) and four longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.10–2.53 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Ti–O bond lengths are 2.00 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 2.04–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3TiMn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Mn+2.50+ atom to form a mixture of edge and corner-sharing OLi3Ti2Mn octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1292465
title: Materials Data on Li3(NiO2)5 by Materials Project

description: Li3(NiO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. There are three inequivalent Ni+3.40+ sites. In the first Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is three shorter (1.87 Å) and three longer (1.91 Å) Ni–O bond length. In the third Ni+3.40+ site, Ni+3.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.85–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.
DOI: 10.17188/1292466
title: Materials Data on LiNiPO4 (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: 10.17188/1292467
title: Materials Data on Mn3Ga4P6(H2O5)6 (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: 10.17188/1292468
title: Materials Data on LiNiPO4 (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: 10.17188/1292469
title: Materials Data on Li4Co3Ni3(SbO8)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: 10.17188/1292470
title: Materials Data on Li2NiP2O7 (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: 10.17188/1292471
title: Materials Data on Li4Fe3Co3(SbO8)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: 10.17188/1292472
title: Materials Data on Co2Ni3Sb(PO4)6 (SG:146) 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: 10.17188/1292473
title: Materials Data on LiNiPO4 (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: 10.17188/1292474
title: Materials Data on Ti3Fe2Co(PO4)6 (SG:146) 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: 10.17188/1292475
title: Materials Data on Li3Mn(CO3)3 (SG:40) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1292476
title: Materials Data on Li2MnCO4 (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: 10.17188/1292477
title: Materials Data on Li4V3P8O29 (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: 10.17188/1292478
title: Materials Data on CrFe3Co2(PO4)6 (SG:146) 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: 10.17188/1292479
title: Materials Data on LiV2(PO4)3 (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: 10.17188/1292480
title: Materials Data on Li4CoSn3(PO4)4 (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: 10.17188/1292481
title: Materials Data on Li3Fe2(CO3)4 (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: 10.17188/1292482
title: Materials Data on LiFeCO4 (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: 10.17188/1292483
title: Materials Data on LiMn2(CO4)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: 10.17188/1292484
title: Materials Data on LiMnCO4 (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: 10.17188/1292485
title: Materials Data on Li2VP3O10 (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: 10.17188/1292486
title: Materials Data on Li3Mn2(CO5)2 (SG:26) 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: 10.17188/1292487
title: Materials Data on LiP4WO12 (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: 10.17188/1292488
title: Materials Data on LiV(PO3)4 (SG:20) 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: 10.17188/1292489
title: Materials Data on Fe3Co2Sn(PO4)6 (SG:146) 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: 10.17188/1292490
title: Materials Data on Sr12Fe8O27 (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