ATOMISTIC LATTICE SIMULATIONS OF THE TERNARY FLUORIDES AMF3 (A = LI, NA, K, RB, CS, M = MG, CA, SR, BA)

Atomistic lattice calculations are reported of the structure and stability of the series of ternary inorganic fluorides AMF3 (A = Li+, Na+, K+, Rb+, Cs+; M = Mg2+, Ca2+, Sr2+, Ba2+). The predicted low-temperature structures agree with the available experimental data, with good agreement between the experimental and theoretical lattice constants. When A+ and M2+ are comparable in size, low temperature phases with the ferroelectric lithium niobate structure are predicted. As yet no phases with this structure appear to have been observed.