Materials Data on Hg3AsSe4I by Materials Project
Hg3AsSe4I crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsSe4I sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three Se2- and one I1- atom. There are one shorter (2.63 Å) and two longer (2.71 Å) Hg–Se bond lengths. The Hg–I bond length is 3.22 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. I1- is bonded in a 6-coordinate geometry to three equivalent Hg2+ atoms.