cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320635
title: Materials Data on V2Zn3O7 (SG:36) 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: 10.17188/1320636
title: Materials Data on Mn2Zn3O7 by Materials Project

description: Mn2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.60 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Zn2+ atoms to form distorted corner-sharing OMnZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn4+ and three Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mn4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OMn2Zn2 tetrahedra.
DOI: 10.17188/1320637
title: Materials Data on Zn3Fe2O7 by Materials Project

description: Fe2Zn3O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five equivalent FeO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent FeO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.57 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Fe and three equivalent Zn atoms to form OZn3Fe tetrahedra that share corners with eight OZn3Fe tetrahedra and edges with two equivalent OZn2Fe2 tetrahedra. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and two equivalent Zn atoms. In the third O site, O is bonded to two equivalent Fe and two Zn atoms to form distorted OZn2Fe2 tetrahedra that share corners with eight OZn2Fe2 tetrahedra and edges with two equivalent OZn3Fe tetrahedra. In the fourth O site, O is bonded to two equivalent Fe and two equivalent Zn atoms to form corner-sharing OZn2Fe2 tetrahedra.
DOI: 10.17188/1320638
title: Materials Data on Y2W2O7 by Materials Project

description: Y2W2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six WO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.52 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.57 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of W–O bond distances ranging from 2.05–2.12 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. All W–O bond lengths are 2.16 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.00 Å) and four longer (2.02 Å) W–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six OY2W2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two W4+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two Y3+ and two equivalent W4+ atoms to form a mixture of distorted edge and corner-sharing OY2W2 tetrahedra.
DOI: 10.17188/1320639
title: Materials Data on Mg3Si3(SnO6)2 by Materials Project

description: Mg3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.41 Å) Mg–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.21 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Sn3+, and one Si4+ atom.
DOI: 10.17188/1320640
title: Materials Data on Mg3Si3(SbO6)2 (SG:230) 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: 10.17188/1320641
title: Materials Data on Mg3Si3(BiO6)2 by Materials Project

description: Mg3Si3(BiO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.44 Å) Mg–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Bi–O bond lengths are 2.32 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1320642
title: Materials Data on Zn2W3O8 by Materials Project

description: W3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent WO6 octahedra. There are four shorter (2.07 Å) and two longer (2.22 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.01–2.14 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W4+ and one Zn2+ atom.
DOI: 10.17188/1320643
title: Materials Data on Ti2Zn3(SiO4)3 by Materials Project

description: Ti2Zn3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 2.02 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.46 Å) Zn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Ti3+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1320644
title: Materials Data on Sr2YAlV2O7 (SG:46) 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: 10.17188/1320645
title: Materials Data on Zn3Si3(CuO6)2 by Materials Project

description: Cu2Zn3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.23 Å) and four longer (2.38 Å) Zn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1320646
title: Materials Data on Zn3Si3(AgO6)2 by Materials Project

description: Zn3Si3(AgO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ag–O bond lengths are 2.17 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.36 Å) Zn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent Zn2+, and one Si4+ atom.
DOI: 10.17188/1320647
title: Materials Data on Ca3Si3(CuO6)2 (SG:230) 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: 10.17188/1320648
title: Materials Data on Ca3Ti2(SiO4)3 by Materials Project

description: Ca3Ti2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.55 Å) Ca–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 2.06 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti3+, and one Si4+ atom.
DOI: 10.17188/1320649
title: Materials Data on Zn(Sn2O3)2 (SG:63) 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: 10.17188/1320650
title: Materials Data on Zn3Si3(SbO6)2 (SG:230) 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: 10.17188/1320651
title: Materials Data on Ca3Si3(AgO6)2 (SG:230) 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: 10.17188/1320652
title: Materials Data on Zn3Cr2O7 by Materials Project

description: Cr2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.08 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.
DOI: 10.17188/1320653
title: Materials Data on Zn3Mo2O7 (SG:36) 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: 10.17188/1320654
title: Materials Data on Ca3Co2O7 (SG:36) 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: 10.17188/1320658
title: Materials Data on Ca3Fe2O7 by Materials Project

description: Ca3Fe2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one Fe atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.
DOI: 10.17188/1320659
title: Materials Data on Zn3Si3(BiO6)2 (SG:230) 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: 10.17188/1320660
title: Materials Data on MgFeF4 (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: 10.17188/1320661
title: Materials Data on Ca3Si3(SbO6)2 by Materials Project

description: Ca3Si3(SbO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) Ca–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sb–O bond lengths are 2.29 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one Sb3+ atom.
DOI: 10.17188/1320662
title: Materials Data on Zn(Cu2O3)2 (SG:63) 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: 10.17188/1320663
title: Materials Data on Ca3V2O7 (SG:36) 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: 10.17188/1320664
title: Materials Data on Ca3Cr2O7 (SG:36) 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: 10.17188/1320665
title: Materials Data on Ca3Si3(BiO6)2 (SG:230) 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: 10.17188/1320666
title: Materials Data on Si3(TeO6)2 (SG:230) 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: 10.17188/1320667
title: Materials Data on Ca3Mo2O7 (SG:36) 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: 10.17188/1320668
title: Materials Data on BaTl(NiO3)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: 10.17188/1320669
title: Materials Data on Zn3Si3(SnO6)2 by Materials Project

description: Zn3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.55 Å) Zn–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.12 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Sn3+, and one Si4+ atom.
DOI: 10.17188/1320670
title: Materials Data on Ca3Si3(SnO6)2 by Materials Project

description: Ca3Si3(SnO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.56 Å) Ca–O bond lengths. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.26 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn3+, and one Si4+ atom.
DOI: 10.17188/1320671
title: Materials Data on Zn3W2O7 (SG:36) 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