Materials Data on Na4Ni2C4SO16 by Materials Project

Abstract

Na4Ni2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent NiO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.49 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 2.39–2.53 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. 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 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni3+, and one C4+ atom.