cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320829
title: Materials Data on ZnMoO3 by Materials Project

description: ZnMoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–81°. There are a spread of Zn–O bond distances ranging from 2.03–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.
DOI: 10.17188/1320830
title: Materials Data on Mg2W2O5 by Materials Project

description: Mg2W2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.97–2.15 Å. In the second W3+ site, W3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.96–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one W3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra.
DOI: 10.17188/1320831
title: Materials Data on AlWO3 (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: 10.17188/1320833
title: Materials Data on Zn2Mo2O5 by Materials Project

description: Mo2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the second Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.83–2.10 Å. In the fourth Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.14 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MoO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Mo3+ and two Zn2+ atoms to form corner-sharing OZn2Mo2 tetrahedra.
DOI: 10.17188/1320838
title: Materials Data on ZnNiO3 by Materials Project

description: NiZnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is four shorter (1.93 Å) and two longer (1.98 Å) Ni–O bond length. Zn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni4+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1320839
title: Materials Data on ZnWO3 by Materials Project

description: WZnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c 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 WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two W4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom.
DOI: 10.17188/1320840
title: Materials Data on Mg2MnNb2O8 (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: 10.17188/1320841
title: Materials Data on Y2Ti3(SiO4)3 (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: 10.17188/1320842
title: Materials Data on Ti3Al2(SiO4)3 by Materials Project

description: Ti3Al2(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.38 Å) Ti–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.92 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ti2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1320843
title: Materials Data on Ca(Sn2O3)2 by Materials Project

description: Ca(Sn2O3)2 crystallizes in the orthorhombic Cmcm 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 2.39–2.72 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with four equivalent SnO6 octahedra, corners with two equivalent SnO5 square pyramids, edges with three equivalent SnO6 octahedra, and edges with three equivalent SnO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–84°. There are a spread of Sn–O bond distances ranging from 2.21–2.54 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent SnO5 square pyramids, edges with two equivalent SnO6 octahedra, and edges with three equivalent SnO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Sn–O bond distances ranging from 2.09–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Sn+2.50+ atoms to form OSn6 octahedra that share corners with eight equivalent OCaSn4 square pyramids, corners with two equivalent OCa2Sn2 trigonal pyramids, edges with two equivalent OSn6 octahedra, edges with two equivalent OCaSn4 square pyramids, and edges with four equivalent OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn+2.50+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with four equivalent OCaSn4 square pyramids, corners with two equivalent OCa2Sn3 trigonal bipyramids, corners with four equivalent OCa2Sn2 trigonal pyramids, edges with two equivalent OSn6 octahedra, edges with three equivalent OCaSn4 square pyramids, edges with three equivalent OCa2Sn3 trigonal bipyramids, and an edgeedge with one OCa2Sn2 trigonal pyramid. In the third O2- site, O2- is bonded to one Ca2+ and four Sn+2.50+ atoms to form distorted OCaSn4 square pyramids that share corners with four equivalent OSn6 octahedra, a cornercorner with one OCaSn4 square pyramid, corners with four equivalent OCa2Sn3 trigonal bipyramids, an edgeedge with one OSn6 octahedra, edges with two equivalent OCaSn4 square pyramids, edges with three equivalent OCa2Sn3 trigonal bipyramids, and edges with two equivalent OCa2Sn2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–81°. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+2.50+ atoms to form distorted OCa2Sn2 trigonal pyramids that share corners with two equivalent OSn6 octahedra, corners with eight equivalent OCa2Sn3 trigonal bipyramids, corners with two equivalent OCa2Sn2 trigonal pyramids, edges with four equivalent OCaSn4 square pyramids, and edges with two equivalent OCa2Sn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1320844
title: Materials Data on Sr2V2GaO7 (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: 10.17188/1320845
title: Materials Data on SiSbO4 (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: 10.17188/1320846
title: Materials Data on TiSiO4 by Materials Project

description: TiSiO4 is Zircon-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.14 Å) and four longer (2.15 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Si4+ atom.
DOI: 10.17188/1320847
title: Materials Data on Al2Si3(CuO4)3 (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: 10.17188/1320848
title: Materials Data on SiBiO4 (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: 10.17188/1320849
title: Materials Data on Ca3Si4(CuO7)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: 10.17188/1320850
title: Materials Data on Y2Si3(CuO4)3 (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: 10.17188/1320851
title: Materials Data on Sr2YCo2O7 (SG:74) 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: 10.17188/1320852
title: Materials Data on SiSnO4 (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: 10.17188/1320853
title: Materials Data on Al2Si3(SnO4)3 (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: 10.17188/1320854
title: Materials Data on Si2TeO7 (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: 10.17188/1320855
title: Materials Data on Al(SnO2)2 (SG:227) 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: 10.17188/1320856
title: Materials Data on Ca2CrSbO6 (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: 10.17188/1320857
title: Materials Data on Mg2Nb2VO8 (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: 10.17188/1320858
title: Materials Data on Ca2VSbO6 by Materials Project

description: Ca2VSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are two shorter (1.98 Å) and four longer (2.12 Å) V–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one V5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one V5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+ and two equivalent V5+ atoms.
DOI: 10.17188/1320859
title: Materials Data on Ca2FeSbO6 by Materials Project

description: Ca2FeSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.
DOI: 10.17188/1320860
title: Materials Data on Y(SnO2)2 by Materials Project

description: Y(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are one shorter (2.09 Å) and three longer (2.23 Å) Y–O bond lengths. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.55 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three equivalent Sn+2.50+ atoms.