Materials Data on CaNiBN by Materials Project
CaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.46 Å) and four longer (2.50 Å) Ca–N bond lengths. Ni4+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.12 Å. B3- is bonded in a single-bond geometry to four equivalent Ni4+ and one N3- atom. The B–N bond length is 1.39 Å. N3- is bonded to five equivalent Ca2+ and one B3- atom to form distorted NCa5B octahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NCa5B octahedra. The corner-sharing octahedral tilt angles are 2°.
- 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:
- 1732863
- Report Number(s):
- mp-1079500
- Country of Publication:
- United States
- Language:
- English
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