Materials Data on ThV2O7 by Materials Project

Abstract

ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.