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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
Mo2N5OCl9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form corner-sharing MoCl5 square pyramids. There are four shorter (2.35 Å) and one longer (2.40 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form distorted corner-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.27–2.71 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The N–O bond length is 3.36 Å. There are a spread of N–Cl bond distances ranging from 3.43–3.69 Å. In the second N+0.20- site, N+0.20- is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The N–O bond length is 3.04 Å. There are a spread of N–Cl bond distances ranging from 3.26–3.77 Å. In the third N+0.20- site, N+0.20- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.26–3.59 Å. O2- is bonded in a single-bond geometry to three N+0.20- and one Cl1- atom. The O–Cl bond length is 1.54 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ and four N+0.20- atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo6+, four N+0.20-, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and five N+0.20- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms.