cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321532
title: Materials Data on Ca2FeIrO6 (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: 10.17188/1321533
title: Materials Data on Ca2CrIrO6 by Materials Project

description: Ca2CrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.70 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OCa2CrIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Cr3+, and one Ir5+ atom.
DOI: 10.17188/1321534
title: Materials Data on Mg2IrWO6 by Materials Project

description: Mg2WIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one W4+, and one Ir4+ atom to form distorted corner-sharing OMg2IrW tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W4+, and one Ir4+ atom.
DOI: 10.17188/1321537
title: Materials Data on MgWO2 (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: 10.17188/1321538
title: Materials Data on Mg2CoIrO6 by Materials Project

description: Mg2IrCoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.66 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There is four shorter (1.93 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Co3+ atom to form distorted corner-sharing OMg2CoIr trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Co3+ atom.
DOI: 10.17188/1321539
title: Materials Data on Zn2CoIrO6 by Materials Project

description: IrCoZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are four shorter (1.97 Å) and two longer (2.04 Å) Ir–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir5+, one Co3+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CoIr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Co3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Co3+, and one Zn2+ atom.
DOI: 10.17188/1321540
title: Materials Data on ZnFeO2 (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: 10.17188/1321541
title: Materials Data on Mg2NiIrO6 by Materials Project

description: Mg2IrNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.73 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ir–O bond distances ranging from 1.94–1.99 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ni–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Ni3+ atom to form distorted corner-sharing OMg2NiIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Ni3+ atom.
DOI: 10.17188/1321542
title: Materials Data on MgWO3 by Materials Project

description: MgWO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.23 Å. W4+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of W–O bond distances ranging from 1.96–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W4+ atoms.
DOI: 10.17188/1321544
title: Materials Data on MoO2 (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: 10.17188/1321545
title: Materials Data on Zn2CrIrO6 (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: 10.17188/1321546
title: Materials Data on CrIrO6 (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: 10.17188/1321547
title: Materials Data on TaZn2WO6 by Materials Project

description: TaWZn2O6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.41–2.70 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.30–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ta5+, one W3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one W3+, and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one W3+, and two Zn2+ atoms.
DOI: 10.17188/1321548
title: Materials Data on CaFeAsO5 by Materials Project

description: CaFeAsO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.75 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Fe3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1321549
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is four shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.
DOI: 10.17188/1321550
title: Materials Data on Ca2YWO5 by Materials Project

description: Ca2YWO5 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Y–O bond distances ranging from 2.13–2.22 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of W–O bond distances ranging from 2.16–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YW trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms.
DOI: 10.17188/1321551
title: Materials Data on YTe(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: 10.17188/1321552
title: Materials Data on Ca2CoIrO6 (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: 10.17188/1321553
title: Materials Data on MnZn2IrO6 (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: 10.17188/1321554
title: Materials Data on Ca2IrWO6 by Materials Project

description: Ca2WIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are two shorter (1.98 Å) and four longer (2.03 Å) W–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Ir4+ atom to form distorted corner-sharing OCa2IrW tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W4+, and one Ir4+ atom.
DOI: 10.17188/1321555
title: Materials Data on Zn2FeIrO6 (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: 10.17188/1321556
title: Materials Data on VZn2IrO6 (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: 10.17188/1321557
title: Materials Data on ZnNiAsO5 by Materials Project

description: NiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.74 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni3+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni3+ and one Zn2+ atom.
DOI: 10.17188/1321558
title: Materials Data on MoIrO6 (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: 10.17188/1321559
title: Materials Data on BaCa(SbO2)4 (SG:162) 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: 10.17188/1321560
title: Materials Data on CrO2 (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: 10.17188/1321561
title: Materials Data on Ca(SbO2)2 by Materials Project

description: CaSb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.44 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.73 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 2.21–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1321562
title: Materials Data on ZnFeAsO5 (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: 10.17188/1321563
title: Materials Data on CaMn2O4 (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: 10.17188/1321564
title: Materials Data on AlCu(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: 10.17188/1321565
title: Materials Data on Mg2CoWO6 (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: 10.17188/1321566
title: Materials Data on Ca2NiIrO6 (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