cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1292241
title: Materials Data on LiCo3CuO8 by Materials Project

description: LiCo3CuO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.16 Å) and four longer (2.23 Å) Li–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There is four shorter (1.91 Å) and two longer (1.94 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.95 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms.
DOI: 10.17188/1292242
title: Materials Data on K2Li2CoO4 (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: 10.17188/1292243
title: Materials Data on LiCoPO4 (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: 10.17188/1292244
title: Materials Data on Li2VSi7O16 (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: 10.17188/1292245
title: Materials Data on Li2Fe2Si4O11 (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: 10.17188/1292246
title: Materials Data on LiCoPO4 (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: 10.17188/1292247
title: Materials Data on Li2MnCo3O8 (SG:166) 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: 10.17188/1292248
title: Materials Data on Li2Co3NiO8 (SG:166) 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: 10.17188/1292249
title: Materials Data on LiCoSnO4 (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: 10.17188/1292250
title: Materials Data on LiCoSbO4 (SG:95) 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: 10.17188/1292251
title: Materials Data on LiCoPO4 (SG:159) 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: 10.17188/1292252
title: Materials Data on SrCd2H16(Br3O4)2 by Materials Project

description: Sr(H2O)6(CdBr3)2(H2O)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four water molecules; two CdBr3 ribbons oriented in the (1, 0, 0) direction; and two Sr(H2O)6 ribbons oriented in the (1, 0, 0) direction. In each CdBr3 ribbon, Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.75–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms. In each Sr(H2O)6 ribbon, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.85 Å. There are six 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 0.98 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 0.99 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1292254
title: Materials Data on La10Mn9O30 (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: 10.17188/1292255
title: Materials Data on Li2CrCo3O8 by Materials Project

description: Li2CrCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is three shorter (1.95 Å) and one longer (1.99 Å) Li–O bond length. Cr6+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Cr–O bond lengths are 2.00 Å. Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.93 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr6+, and two equivalent Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids.
DOI: 10.17188/1292256
title: Materials Data on CoP2WO8 (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: 10.17188/1292257
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: 10.17188/1292258
title: Materials Data on LiVCoO4 (SG:63) 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: 10.17188/1292259
title: Materials Data on LiCoPO4 (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: 10.17188/1292260
title: Materials Data on LiCu(PO3)3 by Materials Project

description: LiCu(PO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.78 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.33 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1292261
title: Materials Data on Li8V3P8O29 (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: 10.17188/1292262
title: Materials Data on SbOF3 by Materials Project

description: SbOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbOF3 clusters. Sb5+ is bonded to two equivalent O2- and three F1- atoms to form edge-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.96 Å) and one longer (2.02 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.88–1.90 Å. O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1292263
title: Materials Data on Mn2Co(PO4)3 (SG:167) 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: 10.17188/1292264
title: Materials Data on Fe2Co(PO4)3 (SG:167) 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: 10.17188/1292266
title: Materials Data on Li3Fe(Si2O5)3 (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: 10.17188/1292267
title: Materials Data on Li3Mn3SiO8 by Materials Project

description: Li3Mn3SiO8 crystallizes in the monoclinic P2/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 SiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.09 Å) and four longer (2.29 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.95 Å) and two longer (2.31 Å) Mn–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.82 Å) and two longer (1.87 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn3+, and one Si4+ atom to form OLi2Mn2Si square pyramids that share corners with four equivalent OLi3Mn3 octahedra, corners with five OLi2Mn2Si square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with six OLi2Mn2Si square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second O2- site, O2- is bonded to two Li1+, two Mn3+, and one Si4+ atom to form distorted OLi2Mn2Si square pyramids that share corners with nine OLi2Mn2Si square pyramids, edges with four equivalent OLi3Mn3 octahedra, and edges with four OLi2Mn2Si square pyramids. In the third O2- site, O2- is bonded to three Li1+ and three Mn3+ atoms to form OLi3Mn3 octahedra that share corners with two equivalent OLi3Mn3 octahedra, corners with four equivalent OLi2Mn2Si square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with ten OLi2Mn2Si square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1292268
title: Materials Data on LiFe(SiO3)2 (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: 10.17188/1292269
title: Materials Data on Mg10FeO11 (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: 10.17188/1292270
title: Materials Data on LiSb(PO3)4 by Materials Project

description: LiSb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.44 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.13–2.66 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom.
DOI: 10.17188/1292271
title: Materials Data on Li8V3P8O29 (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: 10.17188/1292272
title: Materials Data on K2W4O13 (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: 10.17188/1292273
title: Materials Data on LiMn(SiO3)2 (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: 10.17188/1292274
title: Materials Data on Li2CoNi3O8 (SG:166) 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: 10.17188/1292275
title: Materials Data on Li2V2Si5O13 (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