The geometry of the most stable configuration of OH− defects in nearly stoichiometric, hydrogen-contaminated, LiNbO3 was determined from first principles theoretical calculations. In the most stable configuration the proton was located near a bisector of an oxygen triangle and was tilted by 4.3 degrees out of the oxygen plane towards a lithium vacancy. The equilibrium length of the OH− bond was found to be 0.988 Å.
Structure of OH− Defects in LiNbO3. K.Lengyel, V.Timón, A.Hernández-Laguna, V.Szalay, L.Kovács: IOP Conference Series - Materials Science and Engineering, 2010, 15, 012015