Materials Data on Cr3AsN by Materials Project
Cr3AsN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both Cr–As bond lengths are 2.42 Å. Both Cr–N bond lengths are 1.95 Å. In the second Cr2+ site, Cr2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Cr–As bond lengths are 2.67 Å. Both Cr–N bond lengths are 1.98 Å. As3- is bonded in a 12-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.
- 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:
- 1197424
- Report Number(s):
- mp-22209
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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