Materials Data on Na4Mn2C4SO16 by Materials Project

Abstract

Na4Mn2C4SO16 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 two equivalent NaO6 octahedra, edges with two equivalent MnO6 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 2.39–2.52 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with two equivalent MnO6 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 2.36–2.49 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 MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are four shorter (2.44 Å) and two longer (2.51 Å) Na–O bond lengths. In the fourth 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 2.44–2.51 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.23 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 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.50 Å. In the second S2- site, S2- 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn7+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one S2- atom to form distorted edge-sharing ONa3S trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn7+, and one C4+ atom.