Materials Data on Na4Sb2C4SO16 by Materials Project

Abstract

Na4C4Sb2SO16 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 to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are four shorter (2.47 Å) and two longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent SbO6 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 2.43–2.52 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–84°. There are a spread of Na–O bond distances ranging from 2.27–2.59 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 two shorter (1.30 Å) and one longer (1.31 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. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.22–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, 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 1.50 Å. In the second S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Sb3+ atom.