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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
CaV4(CuO7)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.80 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.63–1.81 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.63–1.80 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.87 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one V5+, and one Cu3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu3+ 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
Ca3V3(CuO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All V–O bond lengths are 1.76 Å. Cu+1.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Cu–O bond lengths are 2.14 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu+1.50+ 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