Materials Data on Yb2VO5 by Materials Project

Yb2VO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb+2.50+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb+2.50+ and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Yb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb+2.50+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb+2.50+ and one V5+ atom.