Materials Data on HgIBr by Materials Project
HgBrI crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two HgBrI sheets oriented in the (0, 0, 1) direction. 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 (3.58 Å) Hg–I bond lengths. There are one shorter (2.49 Å) and two longer (3.63 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.
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