Materials Data on Cs(Zr3I7)2 by Materials Project
Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.17+ atoms.