Preparation, crystal structure, and magnetic properties of β-Li3TiF6 = Li2[4]Li7[6](TiF 6)(TiF6)2 - A double fluoride?

Article abstract of DOI:10.1002/zaac.19966220810

Purple colored single crystals of the β-modification of Li₃TiF₆ have been prepared by heating an appropriate mixture of LiF and TiF₃ at 820°C under an argon atmosphere. β-Li₃TiF₆ crystallizes in C2/c with a = 14.452(2) A, b = 8.798(1) A, c = 10.113(1) A and β = 96.30(1)°. The structure is isotypic to β-Li₃VF₆ and contains isolated compressed TiF₆ octahedra (d_Ti-F = 1.91-2.01 A). Magnetic properties of β-Li₃TiF₆ were studied and discussed. Band structure calculations and calculations of the Madelung part of the lattice energy, MAPLE, were performed to discuss the chemical bonding. Johann Ambrosius Barth 1996.