Abstract
The ab initio crystal structure determination of the phosphorus oxynitride P 4ON 6 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; R Bragg = 4.8%, Gof = 1.35) A structure refinement of neutron data incorporating anisotropic temperature coefficients for oxygen and nitrogen reduces the R Bragg-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 PON 3 and PN 4 tetrahedra. PN 4 tetrahedra are linked in pairs via a joint edge, which is a unique phenomenon among inorganic phosphorus-nitrogen compounds.
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