Materials Data on V2Ag6As2O13 by Materials Project

Abstract

V2Ag6As2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.69–2.07 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.87 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.91 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two Ag1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and four Ag1+ atoms.