cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301404
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.54–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.30–2.59 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–2.29 Å. In the second Cr6+ site, Cr6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.68–2.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom.
DOI: 10.17188/1301405
title: Materials Data on MnH4(OF2)2 by Materials Project

description: MnH4(OF2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn4+ is bonded in an octahedral geometry to two O2- and four F1- atoms. Both Mn–O bond lengths are 1.94 Å. There is two shorter (1.83 Å) and two longer (1.84 Å) Mn–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.51 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Mn4+ and one H1+ atom.
DOI: 10.17188/1301406
title: Materials Data on Li3MnSiCO7 by Materials Project

description: Li3MnSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with five OLi3C tetrahedra, corners with two OLi2MnSi trigonal pyramids, and edges with two OLi2MnSi trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi tetrahedra that share corners with ten OLi2MnSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with six OLi3C tetrahedra, corners with two equivalent OLi2MnSi trigonal pyramids, and edges with two equivalent OLi2MnSi trigonal pyramids.
DOI: 10.17188/1301409
title: Materials Data on Sm2V2O7 by Materials Project

description: Sm2V2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.86 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.65 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.77–2.29 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–2.29 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.85 Å. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one V4+ atom. In the third O2- site, O2- is bonded to three Sm3+ and one V4+ atom to form distorted edge-sharing OSm3V tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one V4+ atom. In the eighth O2- site, O2- is bonded to three Sm3+ and one V4+ atom to form distorted edge-sharing OSm3V tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one V4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one V4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one V4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Sm3+ and two V4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one V4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two V4+ atoms.
DOI: 10.17188/1301410
title: Materials Data on LiNiPO4 by Materials Project

description: LiNiPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO5 trigonal bipyramids and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLi2NiP tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1301411
title: Materials Data on Sr2WO5 by Materials Project

description: Sr2WO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 Å. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.87–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one W6+ atom.
DOI: 10.17188/1301412
title: Materials Data on LiFePO4 (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: 10.17188/1301413
title: Materials Data on NaCoAsCO7 (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: 10.17188/1301414
title: Materials Data on Li4Co5NiO12 (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: 10.17188/1301415
title: Materials Data on Cr(PO3)2 (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: 10.17188/1301416
title: Materials Data on Dy2W2O9 by Materials Project

description: Dy2W2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.61 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing ODy3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom.
DOI: 10.17188/1301417
title: Materials Data on CrFe(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: 10.17188/1301418
title: Materials Data on Cr(PO3)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: 10.17188/1301419
title: Materials Data on CrPO5 (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: 10.17188/1301420
title: Materials Data on Ga2(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: 10.17188/1301421
title: Materials Data on Li2Cr3Ni(SO4)6 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301422
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: 10.17188/1301423
title: Materials Data on Li2Fe3CuO8 by Materials Project

description: Li2Fe3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is one shorter (1.96 Å) and three longer (2.00 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Fe–O bond lengths. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Cu trigonal pyramids. In the second O site, O is bonded to one Li, two equivalent Fe, and one Cu atom to form a mixture of distorted edge and corner-sharing OLiFe2Cu trigonal pyramids.
DOI: 10.17188/1301424
title: Materials Data on Li3Mn4CoO8 (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: 10.17188/1301425
title: Materials Data on Na2VSiCO7 (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: 10.17188/1301426
title: Materials Data on Li2MnBAsO7 (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: 10.17188/1301427
title: Materials Data on NaVCSO7 (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: 10.17188/1301428
title: Materials Data on Li2FeSn(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: 10.17188/1301429
title: Materials Data on Na3Fe(BO3)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: 10.17188/1301430
title: Materials Data on Cr3O4 (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: 10.17188/1301431
title: Materials Data on Li3Co4CuO8 (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: 10.17188/1301432
title: Materials Data on Li4Mn5NbO12 by Materials Project

description: Li4NbMn5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share edges with six equivalent MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.39 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent NbO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.32 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.97 Å) and four longer (2.10 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Nb5+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1301433
title: Materials Data on Li4Mn5FeO12 (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: 10.17188/1301434
title: Materials Data on LiCrPO4 (SG:6) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1301435
title: Materials Data on Li3Fe(SbO3)4 (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