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Preparation, crystal structure, and magnetic properties of β‐Li 3 TiF 6 = Li 2 [4] Li 7 [6] (TiF 6 )(TiF 6 ) 2 – a double fluoride?
Author(s) -
Tyagi Avesh K.,
Pöttgen Rainer,
Köhler Jürgen
Publication year - 1996
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.19966220810
Subject(s) - crystal structure , maple , materials science , octahedron , crystallography , argon , atomic physics , chemistry , physics , botany , biology
Purple colored single crystals of the β‐modification of Li 3 TiF 6 have been prepared by heating an appropriate mixture of LiF and TiF 3 at 820°C under an argon atmosphere. β‐Li 3 TiF 6 crystallizes in C2/c with a = 14.452(2) Å, b = 8.798(1) Å, c = 10.113(1) Å and β = 96.30(1)º. The structure is isotypic to β‐Li 3 VF 6 and contains isolated compressed TiF 6 octahedra (d Ti–F = 1.91–2.01 Å). Magnetic properties of β‐Li 3 TiF 6 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.