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.