Materials Data on Hg2GeSe4 by Materials Project

Abstract

Hg2GeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Hg–Se bond lengths are 2.73 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Hg–Se bond lengths are 2.73 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with eight HgSe4 tetrahedra. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Ge4+ atom.