Materials Data on Ba2LiFe2N3 by Materials Project
LiBa2Fe2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.03 Å. Ba2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.79–2.93 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.83–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Fe2+ atoms to form distorted NBa4Fe2 octahedra that share corners with eight equivalent NBa3LiFe2 octahedra and edges with six NBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°. In the second N3- site, N3- is bonded to one Li1+, three equivalent Ba2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing NBa3LiFe2 octahedra. The corner-sharing octahedra tilt angles range from 31–72°.
- 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:
- 1312832
- Report Number(s):
- mp-8924
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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