Materials Data on CsCu2I3 by Materials Project
CsCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.18 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.
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