Materials Data on Si2Bi14IrI12 by Materials Project

Abstract

Ir(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two iridium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.14+ atoms. All Si–Bi bond lengths are 2.91 Å. There are three inequivalent Bi+1.14+ sites. In the first Bi+1.14+ site, Bi+1.14+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.70 Å. In the second Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.25 Å. In the third Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.14+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.14+ atoms.