Materials Data on Li2Ti2Sb2O by Materials Project

Abstract

Li2Ti2Sb2O is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing LiSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are one shorter (2.82 Å) and four longer (2.93 Å) Li–Sb bond lengths. The Li–O bond length is 2.54 Å. Ti3+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ti–Sb bond lengths are 2.91 Å. Both Ti–O bond lengths are 2.04 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ti3+ atoms. O2- is bonded to two equivalent Li1+ and four equivalent Ti3+ atoms to form corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.