Materials Data on K2La2Ti3O10 by Materials Project

Abstract

K2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.