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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
(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.37 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.