Materials Data on IN4 by Materials Project

Abstract

IN4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four IN4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent N+0.25+ sites. In the first N+0.25+ site, N+0.25+ is bonded in a 3-coordinate geometry to one N+0.25+ and two equivalent I1- atoms. The N–N bond length is 1.30 Å. There are one shorter (2.26 Å) and one longer (2.82 Å) N–I bond lengths. In the second N+0.25+ site, N+0.25+ is bonded in a 3-coordinate geometry to three N+0.25+ atoms. There is one shorter (1.33 Å) and one longer (1.37 Å) N–N bond length. In the third N+0.25+ site, N+0.25+ is bonded in a distorted single-bond geometry to one N+0.25+ and one I1- atom. The N–I bond length is 2.05 Å. In the fourth N+0.25+ site, N+0.25+ is bonded in a distorted water-like geometry to one N+0.25+ and one I1- atom. The N–I bond length is 2.13 Å. I1- is bonded in a 3-coordinate geometry to four N+0.25+ atoms.