Materials Data on CoAg(CO)4 by Materials Project

Abstract

CoAg(CO)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CoAg(CO)4 clusters. there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. In the second Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. All Co–C bond lengths are 1.78 Å. Ag1+ is bonded in a 2-coordinate geometry to two Co1+ and two equivalent Ag1+ atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.