Materials Data on V4Cd(SeO6)3 by Materials Project

Abstract

V4Cd(SeO6)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first 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 1.62–2.07 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share an edgeedge with one CdO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.39 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.45 Å. Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share an edgeedge with one CdO7 pentagonal bipyramid and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.33–2.51 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cd2+, and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cd2+, and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ atom.