Materials Data on LiTaO3 by Materials Project

LiTaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Li–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.93 Å) and three longer (2.09 Å) Ta–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.