cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301278
title: Materials Data on Li2Mn(BO2)5 by Materials Project

description: Li2Mn(BO2)5 crystallizes in the monoclinic P2_1/c 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 a cornercorner with one BO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Mn–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1301279
title: Materials Data on Y2W2O9 by Materials Project

description: Y2W2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.38 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.67 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.83–1.90 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of W–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1301280
title: Materials Data on FeSn3(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: 10.17188/1301281
title: Materials Data on Co3SnO8 (SG:186) 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: 10.17188/1301283
title: Materials Data on LiNbCrO4 (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: 10.17188/1301284
title: Materials Data on Mn3Cr(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: 10.17188/1301286
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301287
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301288
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301289
title: Materials Data on NbNi5(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: 10.17188/1301291
title: Materials Data on CrNi(PO4)2 (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: 10.17188/1301292
title: Materials Data on Mn3Cr3(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: 10.17188/1301293
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301294
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301295
title: Materials Data on Li3Nb(CoO2)4 (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: 10.17188/1301297
title: Materials Data on CuNi4O5 (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: 10.17188/1301299
title: Materials Data on Li2Cr3(CoO6)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: 10.17188/1301300
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301301
title: Materials Data on Li2V2(SiO3)3 (SG:145) 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: 10.17188/1301302
title: Materials Data on Li6V3P8O29 (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: 10.17188/1301303
title: Materials Data on LiFePO4 (SG:9) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301304
title: Materials Data on Li2FeSiCO7 (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: 10.17188/1301305
title: Materials Data on Na2CrSiCO7 (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: 10.17188/1301306
title: Materials Data on CrSn(PO4)2 (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: 10.17188/1301307
title: Materials Data on Mn3V2O10 (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: 10.17188/1301308
title: Materials Data on Na3MnSiCO7 (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: 10.17188/1301309
title: Materials Data on Li4Mn5Fe3O16 (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: 10.17188/1301312
title: Materials Data on LiCrO2 (SG:227) 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: 10.17188/1301313
title: Materials Data on VBiO3 (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: 10.17188/1301314
title: Materials Data on Lu2WO6 (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: 10.17188/1301315
title: Materials Data on Li4Ti3Mn3(WO8)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: 10.17188/1301316
title: Materials Data on Na2SnAsCO7 by Materials Project

description: Na2SnCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.71 Å. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.33 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of As–O bond distances ranging from 1.73–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Sn3+, and one As5+ atom.
DOI: 10.17188/1301317
title: Materials Data on Er4(B2O5)3 by Materials Project

description: Er4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.64 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Er3+ and two equivalent B3+ atoms.
DOI: 10.17188/1301318
title: Materials Data on Na2UO4 by Materials Project

description: Na2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.08 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to five equivalent Na1+ and one U6+ atom. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent U6+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1301319
title: Materials Data on YTh4O10 by Materials Project

description: Th4YO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1301321
title: Materials Data on LiCr3O8 by Materials Project

description: LiCr3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCr3O8 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.05 Å) Li–O bond lengths. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.