Materials Data on FeCu2SiS4 by Materials Project

Abstract

FeCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SFeCu2Si tetrahedra.