Wood, I.G.; Knight, K.S.; Price, G.D.; Stuart, J.A.; (2002) Thermal expansion and atomic displacement parameters of cubic KMgF3 perovskite determined by high-resolution neutron powder diffraction. Journal of Applied Crystallography , 35 (3) pp. 291-295. 10.1107/S0021889802002273.

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Abstract

The structure of KMgF3 has been determined by high-resolution neutron powder diffraction at 4.2 K, room temperature and at 10 K intervals from 373 K to 1223 K. The material remains cubic at all temperatures. The average volumetric coefficient of thermal expansion in the range 373-1223 K was found to be 7.11 (3) × 10-5 K-1. For temperatures between 4.2 and 1223 K, a second-order Grüneisen approximation to the zero-pressure equation of state, with the internal energy calculated via a Debye model, was found to fit well, with the following parameters: θD = 536 (9) K, Vo = 62.876 (6) Å3, Ko' = 6.5 (1) and (VoKo/Y') = 3.40 (2) × 10-18 J, where θD is the Debye temperature, Vo is the volume at T = 0, Ko' is the first derivative with respect to pressure of the incompressibility (Ko) and Y' is a Grüneisen parameter. The atomic displacement parameters were found to increase smoothly with T and could be fitted using Debye models with θD in the range 305-581 K. At 1223 K, the displacement of the F ions was found to be much less anisotropic than that in NaMgF3 at this temperature.

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