Materials Data on Na2Mn2S3 by Materials Project

Abstract

Na2Mn2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.78–2.89 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight MnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with four MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.95–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six MnS4 tetrahedra, edges with five NaS6 octahedra, and edges with six MnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.94–3.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent MnS4 tetrahedra, edges with two NaS6 octahedra, and edges with two MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Mn–S bond distances ranging from 2.40–2.49 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three NaS6 octahedra, corners with five MnS4 tetrahedra, edges with three NaS6 octahedra, and an edgeedge with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of Mn–S bond distances ranging from 2.40–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Mn2+ atoms to form a mixture of distorted face, edge, and corner-sharing SNa4Mn2 pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+ and three Mn2+ atoms.