Materials Data on Na2LaCeTi4O12 by Materials Project

Abstract

Na2CeLaTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.78 Å. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.76 Å. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ce3+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two equivalent Ti4+ atoms.