Materials Data on Cu2I4N2O by Materials Project

Abstract

(Cu2NOI4)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu2NOI4 framework. In the Cu2NOI4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.64 Å. N1+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.70 Å) and one longer (2.92 Å) N–I bond lengths. O2- is bonded in a single-bond geometry to one N1+ and two I1- atoms. There are one shorter (3.46 Å) and one longer (3.49 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one O2- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Cu2+ and one N1+ atom.