Materials Data on Ca3N2 by Materials Project
Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.
- 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:
- 1189413
- Report Number(s):
- mp-13146
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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