Materials Data on BaNaVS4 by Materials Project

Abstract

NaBaVS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with four equivalent VS4 tetrahedra, edges with two equivalent NaS6 pentagonal pyramids, and an edgeedge with one VS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.87–3.33 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.46 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with four equivalent NaS6 pentagonal pyramids and an edgeedge with one NaS6 pentagonal pyramid. There are two shorter (2.15 Å) and two longer (2.17 Å) V–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and one V5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Na1+, three equivalent Ba2+, and one V5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and one V5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one V5+ atom.