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Acta Crystallogr C. 2006 Nov;62(Pt 11):i91-3. Epub 2006 Oct 31.

Centrosymmetric aliovalent KTP isomorphs KM(III)0.5Nb0.5OPO4 (M = Cr and Fe).

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Department of Inorganic Chemistry, Taras Shevchenko National University, 64 Volodymyrska str., 01033 Kyiv, Ukraine.


Aliovalent KTP isomorphic compounds potassium chromium niobium oxide phosphate, KCr0.5Nb0.5OPO4, and potassium iron niobium oxide phosphate, KFe0.5Nb0.5OPO4, exhibit structures that differ from that of the non-centrosymmetric KTiOPO4. There are two crystallographically independent octahedral sites, M1 and M2, statistically occupied by Nb and Cr (or Fe) atoms. The M1O6 and M2O6 octahedra are connected alternately to form a chain with a cis-trans arrangement. The Nb atoms prefer the M2 sites arranged in a cis-like configuration. Each PO4 tetrahedon has the P atom on a twofold axis. Site-splitting at the K-atom position is observed in both compounds. In the isomorphous structures, one Nb atom lies on an inversion centre and the other on a twofold axis. Similarly with the pairs of Fe/Cr sites, one is on an inversion centre and the other on a twofold axis.


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