Materials Data on Na3FeS3 by Materials Project

Abstract

Na3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.79–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.81–3.25 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent FeS4 tetrahedra, edges with two equivalent NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–S bond distances ranging from 2.84–3.47 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Na1+ and two equivalent Fe3+ atoms.