Materials Data on LiNdTi2O6 by Materials Project

Abstract

LiNdTi2O6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Li1+ is bonded to eight O2- atoms to form distorted LiO8 hexagonal bipyramids that share corners with four equivalent LiO8 hexagonal bipyramids, edges with four equivalent LiO8 hexagonal bipyramids, and edges with eight equivalent TiO6 octahedra. There are four shorter (2.52 Å) and four longer (2.69 Å) Li–O bond lengths. Nd3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Nd–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with four equivalent LiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two equivalent Ti4+ atoms.