SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
V2Cu(PO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.