Materials Data on Li4Mo3O8 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284529· OSTI ID:1284529

Li4Mo3O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent MoO6 octahedra. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.18 Å) and four longer (2.30 Å) Li–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.05 Å) and two longer (2.17 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Mo4+ atoms to form OLi3Mo2 square pyramids that share corners with nine equivalent OLi3Mo2 square pyramids, edges with four equivalent OLi3Mo3 octahedra, and edges with four equivalent OLi3Mo2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mo4+ atoms to form OLi3Mo3 octahedra that share corners with six equivalent OLi3Mo3 octahedra and edges with twelve equivalent OLi3Mo2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1284529
• Report Number(s): mp-690551
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mo-O
Li4Mo3O8
crystal structure