Materials Data on YAl2BN4 by Materials Project
YAl2BN4 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded to four N3- atoms to form YN4 tetrahedra that share corners with two equivalent YN4 tetrahedra, corners with four equivalent BN4 tetrahedra, and corners with six AlN4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.22 Å) Y–N bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent YN4 tetrahedra, corners with four equivalent BN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.93 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent BN4 tetrahedra, corners with four equivalent YN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–2.04 Å. B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share corners with two equivalent BN4 tetrahedra, corners with four equivalent YN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.65–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Y3+, one Al3+, and one B3+ atom to form distorted NY2AlB trigonal pyramids that share corners with ten NYAlB2 tetrahedra and corners with two equivalent NY2AlB trigonal pyramids. In the second N3- site, N3- is bonded to one Y3+, one Al3+, and two equivalent B3+ atoms to form distorted NYAlB2 tetrahedra that share corners with eight NYAlB2 tetrahedra and corners with four equivalent NY2AlB trigonal pyramids. In the third N3- site, N3- is bonded to three Al3+ and one B3+ atom to form NAl3B tetrahedra that share corners with ten NYAlB2 tetrahedra and corners with two equivalent NY2AlB trigonal pyramids. In the fourth N3- site, N3- is bonded to one Y3+ and three Al3+ atoms to form NYAl3 tetrahedra that share corners with eight NYAlB2 tetrahedra and corners with four equivalent NY2AlB trigonal pyramids.
- 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:
- 1686856
- Report Number(s):
- mp-1215931
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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