K-site splitting in KTiOPO4 at room temperature
Journal article, 2005
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.
KTP Isostructures
Range 293-973 K
High Resolution
Nonlinear Optical Material
Potassium Titanyl Phosphate
X-ray Diffraction
Crystal Structure
Phase Transitions
Alkaline Displacements
Author
Stefan Norberg
Chalmers, Chemical and Biological Engineering, Inorganic Chemistry
Nobuo Ishizawa
Acta Crystallographica Section C: Crystal Structure Communications
0108-2701 (ISSN) 1600-5759 (eISSN)
Vol. 61 10 i99-i102Subject Categories
Inorganic Chemistry