Materials Data on ZrI2 by Materials Project
ZrI2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ZrI2 sheets oriented in the (0, 0, 1) direction. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are a spread of Zr–I bond distances ranging from 2.92–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. In one of the ZrI2 sheets, Zr2+ is bonded to six I1- atoms to form distorted edge-sharing ZrI6 octahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) I–Zr bond lengths. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr2+ atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) I–Zr bond lengths.