Ronis, J.; Bondars, B.; Vitola, A.; Millers, T.; Schneider, J.; Frey, Friedrich
Crystal Structure of the Phosphorus Oxynitride P4ON6.
In: Journal of Solid State Chemistry, Vol. 115, No. 1: pp. 265-269
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The ab initio crystal structure determination of the phosphorus oxynitride P4ON6 has been performed by the X-ray powder diffraction technique (space group Pnnm; a = 6.8424(1)Å, b = 6.0714(2)Å, c = 6.8176(1)Å, Z = 2; RBragg = 4.8\%, Gof = 1.35) A structure refinement of neutron data incorporating anisotropic temperature coefficients for oxygen and nitrogen reduces the RBragg-factor down to 2.2\% (Gof = 1.35). P atoms are more or less rigid at room temperature. Significant oxygen/nitrogen exchange was observed for one of the symmetrically different N sites (9 ± 5\%). A remarkable modulation of the diffuse background reflects considerable disorder in the structure not analyzed so far. The structure is formed by PON3 and PN4 tetrahedra. PN4 tetrahedra are linked in pairs via a joint edge, which is a unique phenomenon among inorganic phosphorus-nitrogen compounds.