Materials Data on Ce15B8N25 by Materials Project
Ce15B8N25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Ce+3.40+ sites. In the first Ce+3.40+ site, Ce+3.40+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.25–2.96 Å. In the second Ce+3.40+ site, Ce+3.40+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.28–2.92 Å. In the third Ce+3.40+ site, Ce+3.40+ is bonded in a 6-coordinate geometry to four N3- atoms. There are two shorter (2.29 Å) and two longer (2.57 Å) Ce–N bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 2.30 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.50 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ce+3.40+ atoms to form corner-sharing NCe6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.40+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Ce+3.40+, one B3+, and one N3- atom. The N–N bond length is 1.43 Å. In the fifth N3- site, N3- is bonded to three Ce+3.40+, one B3+, and one N3- atom to form distorted NCe3BN trigonal bipyramids that share a cornercorner with one NCe6 octahedra and corners with three equivalent NCe3BN trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°.
- 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:
- 1283835
- Report Number(s):
- mp-683987
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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