Materials Data on Na6Cr2C4SO16 by Materials Project

Abstract

Na6Cr2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are a spread of Na–O bond distances ranging from 2.40–2.48 Å. Cr6+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share edges with six equivalent NaO6 octahedra. All Cr–O bond lengths are 2.18 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cr6+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S2- atom to form distorted edge-sharing ONa3S trigonal pyramids.