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DOE OSTI2020

Materials Data on NaLiO by Materials Project

NaLiO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NaO6 cuboctahedra. There are four shorter (2.54 Å) and two longer (2.62 Å) Na–O bond lengths. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There is two shorter (1.94 Å) and one longer (1.95 Å) Li–O bond length. O2- is bonded in a distorted trigonal planar geometry to six equivalent Na1+ and three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaLiO3 by Materials Project

NaLiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Na–O bond lengths are 2.71 Å. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.92 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Li atoms.

36 MATERIALS SCIENCE↗