Materials Data on K4Ba(VS4)2 by Materials Project

Abstract

K4Ba(VS4)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with four equivalent BaS8 hexagonal bipyramids, an edgeedge with one BaS8 hexagonal bipyramid, edges with two equivalent KS8 hexagonal bipyramids, edges with four equivalent VS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.64 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.61 Å. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent KS8 hexagonal bipyramids, edges with two equivalent KS8 hexagonal bipyramids, edges with two equivalent BaS8 hexagonal bipyramids, and edges with four equivalent VS4 tetrahedra. There are four shorter (3.22 Å) and four longer (3.33 Å) Ba–S bond lengths. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent KS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four K1+, one Ba2+, and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Ba2+, and one V5+ atom.