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 one CuI sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four 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 I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.69 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cu1+ atoms.