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Mn(CO)5Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four MnBr clusters. In each MnBr cluster, Mn3+ is bonded in a 6-coordinate geometry to one Br1- atom. The Mn–Br bond length is 2.56 Å. Br1- is bonded in a single-bond geometry to one Mn3+ atom.
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