Materials Data on Sr2V2Se3O13 by Materials Project

Sr2V2Se3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with three equivalent VO5 trigonal bipyramids, an edgeedge with one SrO8 hexagonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.73 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent SrO8 hexagonal bipyramids and an edgeedge with one SrO8 hexagonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second 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 1.65–2.31 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and two equivalent V5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V5+ atom.