Structural phase transition in KHCO3 (original) (raw)

Journal of Solid State Chemistry, 1990

Abstract

ABSTRACT The structural phase transition of KHCO3 has been studied using three-dimensional data collected both below and above the transition point. Above 318 K, the crystal structure changes from the room temperature phase (monoclinic space group ) to a high temperature phase (monoclinic space group ), both containing four formula units. The cell dimensions are a = 15.195(1) Å, b = 5.640(1) Å, c = 3.734(1) Å, and β = 104.86(1)°, and v = 309.28 A3 (at 353 K). The structure is refined by the full-matrix least-squares method and final R-factor is 0.023. From the hydrogen atoms revealed in the difference Fourier map, it is concluded that the phase transition is ascribed to the order-disorder of the (HCO3)2 dimer.

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