Materials Data on LaV2BiO8 by Materials Project

Abstract

LaVO4BiVO4 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.56 Å) La–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+, one V5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one V5+, and one Bi3+ atom.