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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
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
V(GeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.16 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Ge4+ atom.
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
V4Ge13O36 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one V4Ge13O36 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent GeO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.78–2.06 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.40 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ge–O bond distances ranging from 1.90–1.96 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.90 Å) and two longer (1.96 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.90 Å) and two longer (1.96 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent GeO6 octahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ge–O bond distances ranging from 1.90–1.95 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.90 Å) and two longer (1.97 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is four shorter (1.90 Å) and two longer (1.98 Å) Ge–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. Both O–Ge bond lengths are 1.90 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to three V5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. The O–Ge bond length is 1.97 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms.