Materials Data on NaCaN3 by Materials Project
NaCaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with three equivalent NaN6 octahedra, and edges with four equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Na–N bond distances ranging from 2.48–2.55 Å. Ca2+ is bonded to six N1- atoms to form CaN6 octahedra that share corners with four equivalent NaN6 octahedra, edges with three equivalent CaN6 octahedra, and edges with four equivalent NaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. All Ca–N bond lengths are 2.45 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ca2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1695039
- Report Number(s):
- mp-1221112
- Country of Publication:
- United States
- Language:
- English
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