cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292405
title: Materials Data on LiCoPO4 (SG:169) 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: 10.17188/1292406
title: Materials Data on LiCoPO4 by Materials Project

description: LiCoPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 2.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 2.00 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1292407
title: Materials Data on LiV(CO3)2 by Materials Project

description: LiV(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.21 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All V–O bond lengths are 2.06 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one C4+ atom.
DOI: 10.17188/1292408
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: 10.17188/1292409
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.60 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1292410
title: Materials Data on Li4Mn3Co(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: 10.17188/1292411
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the monoclinic Pc 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 distorted LiO4 tetrahedra that share corners with two equivalent PO4 tetrahedra, corners with four NiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.03 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four NiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four NiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1292412
title: Materials Data on Li2FeCO5 (SG:55) 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: 10.17188/1292413
title: Materials Data on NiP2(H8O5)2 (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: 10.17188/1292414
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent AgF6 pentagonal pyramids and an edgeedge with one AgF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent LiF4 tetrahedra, edges with two equivalent AgF6 pentagonal pyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.21–2.65 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.28 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.
DOI: 10.17188/1292416
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: 10.17188/1292417
title: Materials Data on Li2Co2P2O9 by Materials Project

description: Li2Co2P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.95 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.
DOI: 10.17188/1292418
title: Materials Data on Li(CoO2)2 (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: 10.17188/1292419
title: Materials Data on Li4CrCo3(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: 10.17188/1292420
title: Materials Data on Fe2H4O2F5 (SG:74) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1292421
title: Materials Data on Na(WO3)10 (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: 10.17188/1292422
title: Materials Data on MnFe3Co2(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: 10.17188/1292423
title: Materials Data on LiNiPO4 (SG:29) 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: 10.17188/1292424
title: Materials Data on Mn23FeO32 (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: 10.17188/1292426
title: Materials Data on Li2Co3SbO8 (SG:212) 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: 10.17188/1292427
title: Materials Data on Li3V(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: 10.17188/1292428
title: Materials Data on LiCu2PO4 by Materials Project

description: LiCu2PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with eight equivalent CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom.
DOI: 10.17188/1292431
title: Materials Data on Li2NbCo3O8 (SG:212) 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: 10.17188/1292432
title: Materials Data on Li4Cr3Co3(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: 10.17188/1292433
title: Materials Data on Fe3Co2Ni(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: 10.17188/1292434
title: Materials Data on Na2Ti2O5 by Materials Project

description: Na2Ti2O5 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with five TiO4 tetrahedra and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There is one shorter (1.74 Å) and three longer (1.86 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three TiO4 tetrahedra and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–1.87 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.86 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms.
DOI: 10.17188/1292435
title: Materials Data on Li5Fe3Co2(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: 10.17188/1292436
title: Materials Data on Na4Cu6O5 by Materials Project

description: Na4Cu6O5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.75 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.90 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Cu1+ atoms to form distorted face-sharing ONa3Cu3 octahedra.
DOI: 10.17188/1292438
title: Materials Data on Li4Co3Ni3(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: 10.17188/1292439
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: 10.17188/1292440
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: 10.17188/1292441
title: Materials Data on ThH10N4O17 by Materials Project

description: ThN4H6O15(H2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight ThN4H6O15 clusters. In each ThN4H6O15 cluster, Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.64 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Th4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and two equivalent H1+ atoms.