cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318020
title: Materials Data on Mg2Nb2SbO8 (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: 10.17188/1318021
title: Materials Data on Sr2YBi2O7 (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: 10.17188/1318022
title: Materials Data on Sr2YSb2O7 (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: 10.17188/1318023
title: Materials Data on TiS2 (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: 10.17188/1318024
title: Materials Data on YMnO3 (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: 10.17188/1318025
title: Materials Data on Al2(CuO2)3 (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: 10.17188/1318026
title: Materials Data on Ca3(CoN2)2 by Materials Project

description: Ca3(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.45 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.54 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) Co–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Co3+ atom.
DOI: 10.17188/1318027
title: Materials Data on Ti(BiO3)2 by Materials Project

description: TiBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one TiBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the TiBiO4 sheet, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.58 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.65 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and four equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OTiBi4 square pyramids.
DOI: 10.17188/1318028
title: Materials Data on YCrO3 (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: 10.17188/1318029
title: Materials Data on Ca(FeO2)2 by Materials Project

description: CaFe2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.17 Å) and one longer (2.18 Å) Ca–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OCaFe3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.
DOI: 10.17188/1318030
title: Materials Data on MgCr2O4 (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: 10.17188/1318031
title: Materials Data on CrO2 by Materials Project

description: CrO2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1318032
title: Materials Data on Ba(FeO2)4 by Materials Project

description: Ba(FeO2)4 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Ba(FeO2)4 sheet oriented in the (0, 0, 1) direction. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with twelve equivalent FeO4 tetrahedra. There are six shorter (2.98 Å) and six longer (3.25 Å) Ba–O bond lengths. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with three equivalent BaO12 cuboctahedra. There is three shorter (1.86 Å) and one longer (1.87 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two equivalent Fe atoms.
DOI: 10.17188/1318033
title: Materials Data on Cr2(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: 10.17188/1318034
title: Materials Data on CaMn2O4 (SG:57) 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: 10.17188/1318035
title: Materials Data on AlMoO3 by Materials Project

description: MoO3Al is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one aluminum molecule and one MoO3 framework. In the MoO3 framework, Mo3+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Mo–O bond lengths. O2- is bonded in a linear geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1318036
title: Materials Data on YMnO3 by Materials Project

description: YMnO3 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 MnO6 octahedra. All Y–O bond lengths are 2.74 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1318037
title: Materials Data on CaV2O4 (SG:141) 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: 10.17188/1318038
title: Materials Data on Mg(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: 10.17188/1318039
title: Materials Data on NiO2 (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: 10.17188/1318040
title: Materials Data on Mg(CoO2)2 (SG:141) 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: 10.17188/1318041
title: Materials Data on Mg3Mn2(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: 10.17188/1318042
title: Materials Data on Ti2AlO4 (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: 10.17188/1318043
title: Materials Data on Ca2CoWO6 (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: 10.17188/1318044
title: Materials Data on BaCa(WO2)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: 10.17188/1318046
title: Materials Data on Ca2MnNiO6 by Materials Project

description: Ca2MnNiO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 2.36–2.78 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 2.35–2.71 Å. In the third 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 2.31–2.93 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 octahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.96 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn4+, and one Ni4+ atom to form a mixture of distorted corner and face-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn4+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn4+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Mn4+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn4+, and one Ni4+ atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Mn4+, and one Ni4+ atom.
DOI: 10.17188/1318047
title: Materials Data on Ca3Mn2(SbO6)2 by Materials Project

description: Ca3Mn2(SbO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.31–2.69 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 2.36–2.55 Å. In the third 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 2.33–2.73 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Sb4+ atom. In the second O2- site, O2- is bonded to two Ca2+, one Mn5+, and one Sb4+ atom to form distorted OCa2MnSb trigonal pyramids that share corners with three equivalent OCa2Sb2 tetrahedra and an edgeedge with one OCa2MnSb trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn5+, and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn5+, and one Sb4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Sb4+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Mn5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn5+ atoms.
DOI: 10.17188/1318048
title: Materials Data on Ca3Ta2Mn2O12 by Materials Project

description: Ca3Ta2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.32–2.73 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 2.37–2.67 Å. In the third 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 2.34–2.64 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ta5+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ta5+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two equivalent Mn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1318049
title: Materials Data on CaMnIrO6 by Materials Project

description: CaMnIrO6 crystallizes in the monoclinic Pc 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 2.27–2.60 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Ir–O bond distances ranging from 1.92–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn7+, and one Ir3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn7+, and one Ir3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn7+, and one Ir3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn7+, and one Ir3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn7+, and one Ir3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn7+, and one Ir3+ atom.
DOI: 10.17188/1318050
title: Materials Data on CrP2O7 by Materials Project

description: CrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cr4+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.83–1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom.