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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
V2(CuO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one VO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one VO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.77–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cu+2.67+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu+2.67+ 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
CuVO3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. All V–O bond lengths are 1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Cu–O bond lengths are 2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and two Cu1+ 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
V6CuO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.31 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.19 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.34 Å. Cu1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.83+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.83+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms.