Stabilization of the LiMnBO3 monoclinic polymorph by the isovalent substitution of manganese for zinc

Samples of a LiMn_1?x Zn _x BO₃ (x = 0, 0.1, 0.15, 0.3) solid solution were synthesized for the first time and characterized. The modification of complex borate with the hexagonal or monoclinic unit cell symmetry is formed depending on the x value. The hexagonal phase has a narrow homogeneity range near x = 0 according to the X-ray powder diffraction data. The monoclinic form is characterized by a broader range of compositions with x = 0.15 and x = 0.3 inside. No ordering of manganese and zinc cations was observed in the whole studied composition range. The lithium diffusion coefficients were calculated by the molecular dynamics simulation for the both modifications of LiMnBO₃ and LiMn_0.85Zn_0.15BO₃ solid solution.