cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1296503
title: Materials Data on Na3Mn8O16 by Materials Project

description: Na3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are two shorter (2.15 Å) and two longer (2.16 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. There are four inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms.
DOI: 10.17188/1296504
title: Materials Data on Li3Fe8(BO3)8 (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: 10.17188/1296505
title: Materials Data on Fe4O5F3 (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: 10.17188/1296506
title: Materials Data on LiFe2(BO3)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: 10.17188/1296507
title: Materials Data on Na2W3O10 (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: 10.17188/1296508
title: Materials Data on Li3Fe8(BO3)8 (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: 10.17188/1296509
title: Materials Data on Li3V3P8O29 (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: 10.17188/1296510
title: Materials Data on Al15Fe9O32 (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: 10.17188/1296511
title: Materials Data on LiNiP2O7 (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: 10.17188/1296512
title: Materials Data on Sb3(WO3)20 (SG:42) 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: 10.17188/1296513
title: Materials Data on LiNiPO4 (SG:33) 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: 10.17188/1296538
title: Materials Data on Li3V3P8O29 (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: 10.17188/1296540
title: Materials Data on Sr8Cu8O17 by Materials Project

description: Sr8Cu8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.96 Å) Cu–O bond length. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.17188/1296542
title: Materials Data on Hf3Sc4O12 by Materials Project

description: Hf3Sc4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.50 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.59 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the sixth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OHfSc3 tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra.
DOI: 10.17188/1296544
title: Materials Data on NbO2F by Materials Project

description: NbO2F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to four O2- and one F1- atom to form corner-sharing NbO4F trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.09 Å. The Nb–F bond length is 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. F1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1296545
title: Materials Data on LiTi3Sb(PO4)6 by Materials Project

description: LiTi3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.47 Å) Li–O bond lengths. 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 six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1296546
title: Materials Data on Li2RhF6 by Materials Project

description: Li2RhF6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent RhF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one RhF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Li–F bond distances ranging from 2.04–2.08 Å. Rh4+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.94 Å) and four longer (1.96 Å) Rh–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Rh4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Rh4+ atom.
DOI: 10.17188/1296549
title: Materials Data on NaV4O10 (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: 10.17188/1296552
title: Materials Data on Li11V12(CoO8)4 (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: 10.17188/1296553
title: Materials Data on LiMnV(P2O7)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: 10.17188/1296554
title: Materials Data on Mn6O5F7 (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: 10.17188/1296556
title: Materials Data on LiV(TeO4)3 (SG:3) 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: 10.17188/1296557
title: Materials Data on Li4MnFe3(PO4)4 (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: 10.17188/1296558
title: Materials Data on LiCrO2 (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: 10.17188/1296559
title: Materials Data on VF3 (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: 10.17188/1296561
title: Materials Data on BiP2O7 by Materials Project

description: BiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom.