cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319451
title: Materials Data on Zn2NiN2 by Materials Project

description: NiZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.90 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.84–1.90 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.97–2.49 Å. In the third Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Zn–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Ni2+ and four Zn2+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Ni2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Ni2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Ni2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Ni2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Ni2 trigonal bipyramids.
DOI: 10.17188/1319453
title: Materials Data on CaTiO2 by Materials Project

description: CaTiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.35–2.79 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 2.35–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.34 Å. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the third Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the fourth Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Ti–O bond lengths are 2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Ti2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ti2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1319454
title: Materials Data on La2ZnWO6 by Materials Project

description: La2WZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All W–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zn–O bond lengths are 2.13 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one W4+, and one Zn2+ atom.
DOI: 10.17188/1319455
title: Materials Data on MoO2 (SG:166) 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: 10.17188/1319456
title: Materials Data on ZnCr2O5 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: 10.17188/1319457
title: Materials Data on Zn(NiO2)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: 10.17188/1319458
title: Materials Data on Y(CoO2)2 by Materials Project

description: Y(CoO2)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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.13 Å) and one longer (2.18 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CoO6 octahedra. There are four shorter (1.98 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCo3 tetrahedra.
DOI: 10.17188/1319459
title: Materials Data on YNiO3 by Materials Project

description: YNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Y–O bond lengths are 2.66 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1319460
title: Materials Data on YV2O4 by Materials Project

description: YV2O4 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.14 Å) and one longer (2.20 Å) Y–O bond lengths. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent VO6 octahedra. All V–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYV3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYV3 trigonal pyramids.
DOI: 10.17188/1319461
title: Materials Data on CaNi2O5 (SG:59) 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: 10.17188/1319462
title: Materials Data on YMoO3 by Materials Project

description: YMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Y–O bond lengths are 2.89 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1319463
title: Materials Data on La2MgMoO6 (SG:148) 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: 10.17188/1319464
title: Materials Data on La2CrO6 by Materials Project

description: La2CrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. Cr6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 1.84 Å. O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Cr6+ atom.
DOI: 10.17188/1319465
title: Materials Data on ZnNiF6 by Materials Project

description: NiZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ni–F bond lengths are 1.81 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zn–F bond lengths are 2.03 Å. F1- is bonded in a bent 150 degrees geometry to one Ni4+ and one Zn2+ atom.
DOI: 10.17188/1319466
title: Materials Data on La2MgWO6 by Materials Project

description: MgLa2WO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–O bond lengths are 2.08 Å. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All W–O bond lengths are 2.07 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one W4+ atom.
DOI: 10.17188/1319467
title: Materials Data on La2MgNiO6 (SG:148) 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: 10.17188/1319468
title: Materials Data on La2MgCoO6 (SG:148) 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: 10.17188/1319469
title: Materials Data on YSnO3 by Materials Project

description: YSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Y–O bond lengths are 2.93 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1319470
title: Materials Data on AlAgO3 by Materials Project

description: AlAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminium molecule and one AgO3 framework. In the AgO3 framework, Ag3+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.00 Å. O2- is bonded in a linear geometry to two equivalent Ag3+ atoms.
DOI: 10.17188/1319471
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one BiO3 framework. In the BiO3 framework, Bi3+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.14 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1319472
title: Materials Data on CoN by Materials Project

description: CoN crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two CoN ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Co–N bond length. N3- is bonded in a linear geometry to two equivalent Co3+ atoms.
DOI: 10.17188/1319473
title: Materials Data on CaLa2WO6 by Materials Project

description: CaLa2WO6 is Ilmenite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–O bond lengths are 2.32 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.72 Å) La–O bond lengths. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All W–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+, two equivalent La3+, and one W4+ atom to form a mixture of distorted edge and corner-sharing OCaLa2W trigonal pyramids.
DOI: 10.17188/1319474
title: Materials Data on W3O8 by Materials Project

description: W3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. All W–O bond lengths are 1.96 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two W+5.33+ atoms.
DOI: 10.17188/1319475
title: Materials Data on Mg2SbWO6 by Materials Project

description: Mg2WSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of W–O bond distances ranging from 1.93–2.16 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Sb–O bond distances ranging from 2.23–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent W5+ atoms to form distorted OMg2W2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2W2 trigonal pyramids.
DOI: 10.17188/1319476
title: Materials Data on Zn2CoSbO6 by Materials Project

description: CoZn2SbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Co–O bond distances ranging from 2.03–2.06 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 a spread of Zn–O bond distances ranging from 2.04–2.13 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.20 Å) Zn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co3+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Zn2+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra.
DOI: 10.17188/1319477
title: Materials Data on Ca2W3O8 by Materials Project

description: Ca2W3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven WO6 octahedra, edges with three WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. 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 CaO6 pentagonal pyramids, edges with four equivalent WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.09 Å) and two longer (2.21 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 four equivalent CaO6 pentagonal pyramids, edges with four WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.04 Å) and two longer (2.14 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids.