Materials Data on LaNiBN by Materials Project
LaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing LaN5 square pyramids. There are one shorter (2.53 Å) and four longer (2.67 Å) La–N bond lengths. Ni3+ is bonded to four equivalent B3- atoms to form distorted NiB4 tetrahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a single-bond geometry to four equivalent Ni3+ and one N3- atom. The B–N bond length is 1.44 Å. N3- is bonded to five equivalent La3+ and one B3- atom to form distorted NLa5B octahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NLa5B octahedra. The corner-sharing octahedral tilt angles are 3°.
- 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:
- 1196077
- Report Number(s):
- mp-20881
- Country of Publication:
- United States
- Language:
- English
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