Materials Data on LiTaO3 by Materials Project

Abstract

LiTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.72 Å) Li–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ta2 tetrahedra.