Materials Data on Na4V2C4SO16 by Materials Project

Abstract

Na4V2C4SO16 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. All Na–O bond lengths are 2.47 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.49 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V5+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V5+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one C4+ atom.