Materials Data on Fe4Te2(CO)11 by Materials Project

Abstract

(Fe2Te(CO)5)2CO crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four formaldehyde molecules and two Fe2Te(CO)5 sheets oriented in the (0, 0, 1) direction. In each Fe2Te(CO)5 sheet, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two C+1.27+ and two equivalent Te2- atoms. Both Fe–C bond lengths are 1.79 Å. Both Fe–Te bond lengths are 2.64 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.27+ and two equivalent Te2- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.59 Å. There are five inequivalent C+1.27+ sites. In the first C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.27+ site, C+1.27+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 6-coordinate geometry to four Fe3+ and two O2- atoms. There are one shorter (3.45 Å) and one longer (3.74 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom.