Materials Data on La2Ti2ZnO8 by Materials Project

Abstract

La2Ti2ZnO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.68 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. Zn2+ is bonded to four equivalent O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent TiO5 trigonal bipyramids. All Zn–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.