Materials Data on TlHgAsS3 by Materials Project

Abstract

HgTlAsS3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form distorted HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent TlS4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.83 Å) Hg–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted L-shaped geometry to two equivalent S2- atoms. Both Tl–S bond lengths are 2.92 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent S2- atoms to form TlS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra. All Tl–S bond lengths are 3.02 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and one As3+ atom to form corner-sharing STlHg2As tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one Tl1+, and one As3+ atom.