cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297209
title: Materials Data on FeBP2H5NO9 by Materials Project

description: FeBP2HO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one FeBP2HO9 framework. In the FeBP2HO9 framework, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.47–1.49 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 three equivalent FeO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1297210
title: Materials Data on Li5VF8 (SG:71) 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: 10.17188/1297211
title: Materials Data on Li2Fe2SiO6 (SG:21) 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: 10.17188/1297212
title: Materials Data on Li2MnOF3 (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: 10.17188/1297213
title: Materials Data on K2InH2Cl5O by Materials Project

description: K2InH2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.81 Å. In3+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The In–O bond length is 2.26 Å. There are a spread of In–Cl bond distances ranging from 2.51–2.54 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one In3+ atom to form distorted corner-sharing ClK4In square pyramids.
DOI: 10.17188/1297215
title: Materials Data on Li4CrS4 by Materials Project

description: Li4CrS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent CrS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent CrS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one CrS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent CrS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Cr4+ atom to form distorted corner-sharing SLi5Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom.
DOI: 10.17188/1297216
title: Materials Data on LiMn2O2F3 (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: 10.17188/1297218
title: Materials Data on Li4Mn3OF11 (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: 10.17188/1297219
title: Materials Data on Li3Mn(OF)2 (SG:13) 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: 10.17188/1297220
title: Materials Data on Sn4P2O9 by Materials Project

description: Sn4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.54 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.58 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.75 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Sn2+ atoms.
DOI: 10.17188/1297221
title: Materials Data on MnVP2(HO5)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297224
title: Materials Data on V(PO3)4 (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: 10.17188/1297225
title: Materials Data on Li2Mn(CO3)2 (SG:43) 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: 10.17188/1297226
title: Materials Data on V3H8(NO4)2 (SG:100) 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: 10.17188/1297227
title: Materials Data on Li2VSi2O7 (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: 10.17188/1297228
title: Materials Data on LiFe(Si2O5)2 (SG:30) 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: 10.17188/1297229
title: Materials Data on Li4Si3(NiO5)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: 10.17188/1297230
title: Materials Data on Li3VCrP2(O4F)2 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297231
title: Materials Data on Li2MnO2F (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: 10.17188/1297233
title: Materials Data on LiLa3Ti2O9 by Materials Project

description: LiLa3Ti2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.88 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.86 Å. 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 two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two La3+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms.
DOI: 10.17188/1297234
title: Materials Data on Fe4OF6 (SG:137) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297235
title: Materials Data on LiMnVP2(HO5)2 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297236
title: Materials Data on Yb3Ge5 by Materials Project

description: Yb3Ge5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (3.10 Å) and two longer (3.38 Å) Yb–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Yb and two equivalent Ge atoms.
DOI: 10.17188/1297237
title: Materials Data on K2Se3 by Materials Project

description: K2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.66 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.51 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three K and two equivalent Se atoms. Both Se–Se bond lengths are 2.43 Å. In the second Se site, Se is bonded to six K and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeK6Se pentagonal bipyramids.
DOI: 10.17188/1297238
title: Materials Data on WOF3 (SG:19) 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: 10.17188/1297239
title: Materials Data on Ti5PO11 by Materials Project

description: Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.63–1.71 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.40+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.40+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.40+ and one P5+ atom.
DOI: 10.17188/1297240
title: Materials Data on LiMn2O2F3 (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: 10.17188/1297241
title: Materials Data on LiMn2O2F3 (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: 10.17188/1297242
title: Materials Data on Li2Mn2OF6 (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: 10.17188/1297243
title: Materials Data on Li2VCrP2(HO5)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1297244
title: Materials Data on Li2Si2WO7 (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: 10.17188/1297245
title: Materials Data on Li4Mn2OF7 (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