Materials Data on MnCu2SiS4 by Materials Project

Abstract

MnCu2SiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.39–2.43 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent MnS4 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 2.30–2.33 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra. In the third S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SMnCu2Si tetrahedra.