Materials Data on NaLa2Ti2MnO9 by Materials Project

Abstract

NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.55 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.56 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. There are four 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 14–25°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second 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 16–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, 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 17–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn3+ site, 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 14–25°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-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 three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Mn3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Mn3+ atom.