Materials Data on Ga2HgSe4 by Materials Project

Abstract

HgGa2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms.