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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
BiCu2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.27 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.26 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra.
V2Cu2BiO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.74–2.07 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cu–O bond distances ranging from 1.83–2.16 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CuO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V5+, one Cu+1.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+, two equivalent Cu+1.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent V5+, one Cu+1.50+, and one Bi3+ atom to form distorted OV2CuBi tetrahedra that share corners with two equivalent OV2CuBi tetrahedra, a cornercorner with one OVCu2Bi trigonal pyramid, and edges with two equivalent OVCu2Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to one V5+, two equivalent Cu+1.50+, and one Bi3+ atom to form distorted OVCu2Bi trigonal pyramids that share a cornercorner with one OV2CuBi tetrahedra, corners with two equivalent OVCu2Bi trigonal pyramids, and edges with two equivalent OV2CuBi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+1.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cu+1.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu+1.50+ 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
VCuBi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra.
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