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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiLa3MnO7 by Materials Project

La3LiMnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.09 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.92 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent LiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four La3+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four La3+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, four La3+, and one Mn4+ atom to form distorted edge-sharing OLiLa4Mn octahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent La3+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Mn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa3MnO7 by Materials Project

La3LiMnO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.94 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.76 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent LiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.87–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four La3+, and one Mn4+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Mn octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four La3+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent La3+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four La3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗