Materials Data on Cs3Cu2I5 by Materials Project
Cs3Cu2I5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom.