Materials Data on Na3VS3O by Materials Project

Abstract

Na3VS3O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- and one O2- atom to form distorted NaS5O octahedra that share corners with two equivalent NaS5O octahedra, corners with four equivalent VS3O tetrahedra, edges with two equivalent NaS5O octahedra, and an edgeedge with one VS3O tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Na–S bond distances ranging from 2.86–3.10 Å. The Na–O bond length is 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Na–S bond distances ranging from 2.87–3.25 Å. The Na–O bond length is 2.33 Å. V5+ is bonded to three S2- and one O2- atom to form VS3O tetrahedra that share corners with four equivalent NaS5O octahedra and an edgeedge with one NaS5O octahedra. The corner-sharing octahedra tilt angles range from 18–75°. There are two shorter (2.19 Å) and one longer (2.21 Å) V–S bond lengths. The V–O bond length is 1.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one V5+ atom. In the second S2- site, S2- is bonded to five Na1+ and one V5+ atom to form distorted SNa5V octahedra that share corners with two equivalent SNa5V octahedra, corners with four equivalent ONa3V tetrahedra, edges with two equivalent SNa5V octahedra, and an edgeedge with one ONa3V tetrahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to three Na1+ and one V5+ atom to form ONa3V tetrahedra that share corners with four equivalent SNa5V octahedra and an edgeedge with one SNa5V octahedra. The corner-sharing octahedra tilt angles range from 23–69°.