Abstract
Neutron powder diffraction studies have been performed on Li2FeCl4 at 298, 498, and 698 K. The resulting powder profiles were fitted by the Rietveld method to final RI = 6.9, 3.2, and 4.0%, respectively. The orthorhomhic room-temperature polymorph (RTM) Li2FeCl4oC14 crystallizes in the SnMn2S4-type NaCl superstructure (space group Cmmm , Z = 2, a = 732.95(8), b = 1034.2(1), and c = 365.90(4) pm), the high-temperature form Li2FeCl4cF56 in an inverse spinel structure (space group Fd3̄m, Z = 8, a = 1043.64(1) pm at 498 K) with increasing Frenkel disorder of the lithium ions from the tetrahedral 8a lattice sites to the octahedral 16c interstitial sites with the increase in temperature. Li2FeCl4 RTM possesses a Li+ ion deficiency as given by the formula Li2-2xFe1+xCl4. Stoichiometric samples annealed at 373 K are two-phase containing Suzuki-type Li6FeCl8.
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