DOI: 10.17188/1298314
title: Materials Data on Na4Bi2C4SO16 by Materials Project

description: Na4C4Bi2SO16 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are a spread of Na–O bond distances ranging from 2.47–2.52 Å. 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are a spread of Na–O bond distances ranging from 2.45–2.55 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent BiO6 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 2.40–2.52 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 BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Na–O bond distances ranging from 2.24–2.63 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 are a spread of C–O bond distances ranging from 1.29–1.31 Å. 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. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 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 Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ 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 Bi3+ atom.