Materials Data on Na6MnS4 by Materials Project

Abstract

Na6MnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.20 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with eight equivalent NaS4 tetrahedra, and an edgeedge with one MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.76–2.94 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent NaS4 tetrahedra and edges with three equivalent NaS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to seven Na1+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom.