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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
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
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
ZnF2O2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of eight O2 ribbons oriented in the (1, 0, 0) direction and eight ZnF2 ribbons oriented in the (1, 0, 0) direction. In each O2 ribbon, O is bonded in a distorted trigonal planar geometry to two equivalent O atoms. Both O–O bond lengths are 1.55 Å. In each ZnF2 ribbon, Zn is bonded in a square co-planar geometry to four equivalent F atoms. All Zn–F bond lengths are 1.94 Å. F is bonded in an L-shaped geometry to two equivalent Zn atoms.
ZnSb2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.09 Å) and four longer (2.11 Å) Zn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.01 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb5+ atoms.
ZnGa2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to six Te2- atoms to form ZnTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent ZnTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and four longer (2.91 Å) Zn–Te bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent ZnTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.84 Å) and four longer (2.91 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.79 Å) and four longer (2.91 Å) Ga–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the second Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms. The Te–Zn bond length is 2.80 Å. In the third Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms.
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
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
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
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
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
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
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
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
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
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
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
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