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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMoO2 by Materials Project

LiMoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.27 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Li1+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMoO2 by Materials Project

LiMoO2 is Caswellsilverite-like structured and 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 four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are three shorter (2.18 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗