Materials Data on Hg2IBr3 by Materials Project

Abstract

Hg2Br3I crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one HgBr2 sheet oriented in the (0, 0, 1) direction and one HgBrI sheet oriented in the (0, 0, 1) direction. In the HgBr2 sheet, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.58 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the HgBrI sheet, Hg2+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form distorted edge-sharing HgI3Br3 octahedra. There are one shorter (2.64 Å) and two longer (3.54 Å) Hg–I bond lengths. There are one shorter (2.49 Å) and two longer (3.54 Å) Hg–Br bond lengths. I1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms.