Materials Data on Na2La2Ti3O10 by Materials Project

Abstract

Na2La2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 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 1.76–2.32 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°. All Ti–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms.