The structures of LiTiPO5 and LiTi2(PO4)3, as well as the possibility of oxygen vacancies formation in the systems were studied by first-principles calculations. It was found that oxygen vacancies could be formed in LiTiPO5 and LiTi2(PO4)3 under oxygen poor condition. The formation of oxygen vacancies introduce a defect band within their band gaps, which was expected to improve the electronic conductivity of LiTiPO5 and LiTi2(PO4)3 significantly. Meanwhile, a great concentration of oxygen vacancies might increase the discharge voltage of LiTiPO5 and LiTi2(PO4)3.

Oxygen Vacancy in LiTiPO5 and LiTi2(PO4)3: a First-Principles Study. L.J.Chen, Y.J.Zhao, J.Y.Luo, Y.Y.Xia: Physics Letters A, 2011, 375[5], 934-8