DOI: 10.17188/1281156
title: Materials Data on Fe3Te2(CO)9 by Materials Project

description: Fe3Te2(CO)9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3Te2(CO)9 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) Fe–C bond length. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Te bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There are a spread of Fe–C bond distances ranging from 1.76–1.80 Å. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Te bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.44+ and two Te2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.56 Å. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ 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+1.44+ site, C+1.44+ 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+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ 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 ninth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Fe3+ and two O2- atoms. There are one shorter (3.53 Å) and one longer (3.56 Å) Te–O bond lengths. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and two O2- atoms. There are one shorter (3.40 Å) and one longer (3.56 Å) Te–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and two Te2- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ and one Te2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.