Acta Crystallographica Section C

Crystal Structure Communications

Volume 61, Part 10 (October 2005)

inorganic compounds

Acta Cryst. (2005). C61, i99-i102 [ doi:10.1107/S0108270105027010 ]

K-site splitting in KTiOPO₄ at room temperature

S. T. Norberg and N. Ishizawa

Abstract: The room-temperature structure of potassium titanyl phosphate (KTiOPO₄, KTP) with Pna2₁ symmetry has been studied by means of synchrotron radiation. Each of the two crystallographically unique K1 and K2 cations is split over two sites that are shifted along the c direction by 0.287 (13) and 0.255 (13) Å for the K1a/b and K2a/b pairs, respectively. The refined populations of the minor K1b and K2b sites are 0.102 (12) and 0.132 (17), respectively. It is shown that accurate high-resolution synchrotron data (R_merged = 0.015 for 25 010 reflections, 9456 unique, sin [theta] / [lambda] limit > 1.0) are required for the determination of a reliable structure model.

Formula: K₂O₁₀P₂Ti₂


	Structure factor file (CIF format) (443.7 kbytes) Contains datablock I

	Structure factor file (CIF format) (443.7 kbytes) Contains datablock II

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