cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273223
title: Materials Data on Sr8Tl3Cr(CuO5)4 by Materials Project

description: Sr8CrTl3(CuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. Cr6+ is bonded to six O2- atoms to form distorted edge-sharing CrO6 octahedra. There is two shorter (1.74 Å) and four longer (2.25 Å) Cr–O bond length. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.70 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.41 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are two shorter (2.10 Å) and four longer (2.66 Å) Tl–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+2.25+, and one Tl3+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cr6+ atoms to form distorted OSr2Cr2 tetrahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with four equivalent OSr2Cr2 tetrahedra, and an edgeedge with one OSr2Cr2 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Cr6+, and one Cu+2.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+2.25+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form distorted OSr4Cu2 octahedra that share corners with four OSr4Cu2 octahedra, corners with two equivalent OSr2Cr2 tetrahedra, and edges with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.25+ atoms.
DOI: 10.17188/1273224
title: Materials Data on LiV3(TeO6)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: 10.17188/1273225
title: Materials Data on U3Ag6Mo5O27 (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: 10.17188/1273226
title: Materials Data on Fe2PClO4 (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: 10.17188/1273227
title: Materials Data on Mn2BiPO6 (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: 10.17188/1273228
title: Materials Data on Ba3Fe2Cl2O5 (SG:199) 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: 10.17188/1273229
title: Materials Data on Ba3NbFe3(SiO7)2 (SG:150) 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: 10.17188/1273230
title: Materials Data on NaFe(TeO3)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: 10.17188/1273231
title: Materials Data on Na2Li8U11(WO22)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: 10.17188/1273232
title: Materials Data on CaCr2(PO4)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: 10.17188/1273233
title: Materials Data on WCl3O (SG:136) 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: 10.17188/1273234
title: Materials Data on MnBiAsO5 (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: 10.17188/1273239
title: Materials Data on Na4Cu(MoO4)3 (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: 10.17188/1273240
title: Materials Data on Ni5Sn(BO5)2 (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: 10.17188/1273241
title: Materials Data on RbMnVO4 (SG:173) 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: 10.17188/1273242
title: Materials Data on WO3 (SG:113) 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: 10.17188/1273243
title: Materials Data on Cr3Ag8(IO6)2 (SG:176) 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: 10.17188/1273244
title: Materials Data on CeP5 by Materials Project

description: CeP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten P+0.60- atoms. There are a spread of Ce–P bond distances ranging from 2.86–3.25 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two P+0.60- atoms. Both P–P bond lengths are 2.22 Å. In the second P+0.60- site, P+0.60- is bonded in a rectangular see-saw-like geometry to two equivalent Ce3+ and two equivalent P+0.60- atoms. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Ce3+ and three P+0.60- atoms to form distorted edge-sharing PCeP3 tetrahedra. The P–P bond length is 2.24 Å.
DOI: 10.17188/1273246
title: Materials Data on BaIrO3 by Materials Project

description: BaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ba–O bond lengths are 2.88 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1273247
title: Materials Data on SrCr2O7 (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: 10.17188/1273248
title: Materials Data on CrHg(PbO3)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: 10.17188/1273249
title: Materials Data on Cr4Si2Br2O7 (SG:7) 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: 10.17188/1273250
title: Materials Data on Li2NiO3 (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: 10.17188/1273251
title: Materials Data on KCr2FeO8 (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: 10.17188/1273252
title: Materials Data on K2Mn2P2O7F2 (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: 10.17188/1273253
title: Materials Data on FePO4 (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: 10.17188/1273254
title: Materials Data on VSnPO5 (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: 10.17188/1273255
title: Materials Data on V2Ni(TeO5)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: 10.17188/1273256
title: Materials Data on TlMo2Cl7O2 (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: 10.17188/1273257
title: Materials Data on KNd(WO4)2 (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: 10.17188/1273258
title: Materials Data on K2Mo2P2O11 (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: 10.17188/1273259
title: Materials Data on Fe(BO2)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273260
title: Materials Data on In2(WO4)3 (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: 10.17188/1273261
title: Materials Data on Ba3V4PbO14 (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: 10.17188/1273262
title: Materials Data on K2Mo(SO5)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273263
title: Materials Data on Ba2La2Mn(WO6)2 (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: 10.17188/1273264
title: Materials Data on KMoAsO6 (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: 10.17188/1273265
title: Materials Data on Pr3BWO9 (SG:173) 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: 10.17188/1273266
title: Materials Data on Na2VS2O9 (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: 10.17188/1273267
title: Materials Data on FeN3ClO3 (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: 10.17188/1273268
title: Materials Data on UV2PbO9 (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: 10.17188/1273269
title: Materials Data on CrBiO3 (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: 10.17188/1273270
title: Materials Data on Nd2Te4MoO14 (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: 10.17188/1273271
title: Materials Data on Pr3W(ClO2)3 (SG:176) 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: 10.17188/1273272
title: Materials Data on Li2Cu(WO4)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: 10.17188/1273274
title: Materials Data on TbNaMnWO6 (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: 10.17188/1273275
title: Materials Data on Pr2B2MoO9 (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: 10.17188/1273276
title: Materials Data on SmCu(MoO4)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: 10.17188/1273277
title: Materials Data on Mn3B7ClO13 (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: 10.17188/1273278
title: Materials Data on YbK5(MoO4)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: 10.17188/1273279
title: Materials Data on K2LiVO4 (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: 10.17188/1273282
title: Materials Data on Eu3BWO9 (SG:173) 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: 10.17188/1273283
title: Materials Data on Na5Fe3F14 (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: 10.17188/1273284
title: Materials Data on KV3Cd4O12 (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: 10.17188/1273285
title: Materials Data on Sn3WO6 (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: 10.17188/1273286
title: Materials Data on MnSO3 (SG:148) 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