Materials Data on Cu2SiHgS4 by Materials Project

Abstract

Cu2HgSiS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent HgS4 tetrahedra, and corners with four equivalent SiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.59–2.61 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form distorted corner-sharing SCu2SiHg tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one Si4+ atom to form corner-sharing SCu2SiHg tetrahedra.