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K-site splitting in KTiOPO4 at room temperature

Stefan T. Norberg (Institutionen för kemi- och bioteknik, Oorganisk kemi) ; Nobuo Ishizawa
Acta Crystallographica Section C - Crystal Structure Communications (0108-2701). Vol. 61 (2005), 10, p. i99-i102.
[Artikel, refereegranskad vetenskaplig]

The room-temperature structure of potassium titanyl phosphate (KTiOPO4, KTP) with Pna2(1) 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) angstrom 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 25010 reflections, 9456 unique, sin theta/lambda limit>1.0) are required for the determination of a reliable structure model.

Nyckelord: Nonlinear Optical Material, Potassium Titanyl Phosphate, X-ray Diffraction, Range 293-973 K, Phase Transitions, Alkaline Displacements, KTP Isostructures, Crystal Structure, High Resolution

Denna post skapades 2009-09-08. Senast ändrad 2009-10-09.
CPL Pubid: 97652


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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk kemi (2005-2005)


Oorganisk kemi

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