Materials Data on CuI by Materials Project

Abstract

CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CuI sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are one shorter (2.61 Å) and three longer (2.68 Å) I–Cu bond lengths.