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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
IMn(CO)5 is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four IMn(CO)5 clusters. Mn3+ is bonded in a 6-coordinate geometry to five C+1.60+ and one I1- atom. There is one shorter (1.84 Å) and four longer (1.88 Å) Mn–C bond length. The Mn–I bond length is 2.76 Å. There are two inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. I1- is bonded in a single-bond geometry to one Mn3+ atom.