Materials Data on LiMoN2 by Materials Project
LiMoN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with nine equivalent MoN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, edges with three equivalent MoN6 pentagonal pyramids, and a faceface with one MoN6 pentagonal pyramid. There are three shorter (2.15 Å) and three longer (2.27 Å) Li–N bond lengths. Mo5+ is bonded to six N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with nine equivalent LiN6 octahedra, edges with three equivalent LiN6 octahedra, edges with six equivalent MoN6 pentagonal pyramids, and a faceface with one LiN6 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing NLi3Mo3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Mo3 octahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1664093
- Report Number(s):
- mp-1211056
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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