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Journal of Structural Chemistry

2008 year, number 5

Refinement of LiFe5O8 crystal structure

A. I. Smolentsev, А. B. Meshalkin, N. V. Podberezskaya, А. B. Kaplun
Keywords: lithium and iron oxides, lithium ferrite, vibrational phase analysis (VPA), spinel structure type, structure refinementе
Pages: 985-988


The crystal structure and the formation conditions of crystals of the LiFe5O8 ordered phase obtained from the solution-melt of the Bi2O3-Fe2O3-B2O3-LiCl quadruple system are refined. The crystals are black, octahedral, of cubic symmetry (space group P4332). Unit cell parameters: a = 8.3339(1) Е, V = 578.82(1) Е3, Z = 4, dcalc = 4.753 g/cm3. From 6046 of the collected array Ihkl 358 are independent (Rint = 0.0321). As a result of anisotropic refinement of structural parameters, R1 factor is found to be 0.0186 (wR2 = 0.0467). Lithium atoms are in octahedral environment, Li-O is 2.109(1) Е; iron atoms are of two types: in octahedra with Fe-O (by two) distances of 1.9586(9) Е, 2.0152(9) Е, and 2.0652(10) Е and tetrahedra with Fe-O (three) 1.8848(10) Е and 1.914(2) Е. The structure is of inverted spinel type.