Atomistic lattice simulations of the ternary fluorides AMF3 (A=Li,Na,K,Rb,Cs; M=Mg,Ca,Sr,Ba)

✍ Scribed by N.L. Allan; M.J. Dayer; D.T. Kulp; W.C. Mackrodt; R.L. Powell

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 32 KB
• Volume: 54
• Category: Article
• ISSN: 0022-1139
• DOI: 10.1016/s0022-1139(00)83638-6

✦ Synopsis

Calculations

[ll are reported of the structure and stability of compounds AMF, (A=Li-Cs.

M=Mg-Ba).

For this series the predicted low temperature structures are consistent with the available experimental data, with good agreement between experimental and theoretical lattice constants.

When A' and M2' are comparable in size, low temperature phases with the lithium niobate structure are predicted.

As yet no fluorides with this type of structure appear to have been observed, although, in the case of LiMgFJ, the lithium niobate phase is predicted to be stable with respect to the formation of the binary compounds LiF and MgF2.