Materials Data on NaLa2Mn3O9 by Materials Project

Abstract

NaLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.74 Å) and six longer (2.83 Å) Na–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent NaO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent NaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent NaO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.92 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent La3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Mn+3.67+ atoms.