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Title: Materials Data on Al3NO3 by Materials Project

Abstract

Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.89 Å. There are a spread of Al–O bond distances ranging from 1.95–1.98 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. Both Al–N bond lengths are 1.92 Å. There is two shorter (1.98 Å) and two longer (1.99 Å) Al–O bond length. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675601
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Al3NO3; Al-N-O
OSTI Identifier:
1282768
DOI:
https://doi.org/10.17188/1282768

Citation Formats

The Materials Project. Materials Data on Al3NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282768.
The Materials Project. Materials Data on Al3NO3 by Materials Project. United States. doi:https://doi.org/10.17188/1282768
The Materials Project. 2020. "Materials Data on Al3NO3 by Materials Project". United States. doi:https://doi.org/10.17188/1282768. https://www.osti.gov/servlets/purl/1282768. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1282768,
title = {Materials Data on Al3NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al3O3N is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. The Al–N bond length is 1.89 Å. There are a spread of Al–O bond distances ranging from 1.95–1.98 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlNO5 octahedra. Both Al–N bond lengths are 1.92 Å. There is two shorter (1.98 Å) and two longer (1.99 Å) Al–O bond length. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.},
doi = {10.17188/1282768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}