Materials Data on Na2Bi2C4SO16 by Materials Project

Abstract

Na2C4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent BiO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.48–2.63 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two equivalent NaO6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S6+ atom.