Materials Data on Fe2CuS3 by Materials Project

Abstract

CuFe2S3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two CuFe2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.