Materials Data on Re2C3I4O3 by Materials Project

Abstract

Re2COI4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen formaldehyde molecules and two Re2COI4 ribbons oriented in the (0, 0, 1) direction. In each Re2COI4 ribbon, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Re–I bond distances ranging from 2.68–2.76 Å. In the second Re3+ site, Re3+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Re–I bond distances ranging from 2.84–2.87 Å. C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C+1.33+ and two I1- atoms. There are one shorter (3.54 Å) and one longer (3.60 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 Re3+ and one O2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two Re3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Re3+ and one O2- atom.