Materials Data on LiNdTiO4 by Materials Project

Abstract

LiNdTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.03 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.70 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms.