Materials Data on NaLa2Ti2MnO9 by Materials Project

Abstract

NaLa2Ti2MnO9 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 2.46–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.03 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 16–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent La3+, one Ti4+, and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn3+ 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 3-coordinate geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, one Ti4+, and one Mn3+ atom.