Materials Data on Hg3AsS4Br by Materials Project

Abstract

Hg3AsS4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are one shorter (2.50 Å) and two longer (2.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.04 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.