Materials Data on OsC3I2O3 by Materials Project

Abstract

OsC3O3I2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one OsC3O3I2 sheet oriented in the (0, 0, 1) direction. Os2- is bonded to three C+3.33+ and three I1- atoms to form distorted edge-sharing OsC3I3 octahedra. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.79 Å) and two longer (2.81 Å) Os–I bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent I1- atoms. Both O–I bond lengths are 3.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom.