Refinement of LiFe5O8 crystal structure

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) Å, V = 578.82(1) Å3, 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) Å; iron atoms are of two types: in octahedra with Fe-O (by two) distances of 1.9586(9) Å, 2.0152(9) Å, and 2.0652(10) Å and tetrahedra with Fe-O (three) 1.8848(10) Å and 1.914(2) Å. The structure is of inverted spinel type.