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Title: Materials Data on BaErAl3SiN4O3 by Materials Project

Abstract

BaErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent ErN3O3 octahedra. All Ba–N bond lengths are 3.07 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Ba–O bond lengths. Er3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form ErN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Er–N bond lengths are 2.26 Å. All Er–O bond lengths are 2.39 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.84 Å) and one longer (1.94 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ ismore » bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.74 Å) and one longer (1.84 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Er3+, one Al3+, and one Si4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1214427
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaErAl3SiN4O3; Al-Ba-Er-N-O-Si
OSTI Identifier:
1747241
DOI:
https://doi.org/10.17188/1747241

Citation Formats

The Materials Project. Materials Data on BaErAl3SiN4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747241.
The Materials Project. Materials Data on BaErAl3SiN4O3 by Materials Project. United States. doi:https://doi.org/10.17188/1747241
The Materials Project. 2020. "Materials Data on BaErAl3SiN4O3 by Materials Project". United States. doi:https://doi.org/10.17188/1747241. https://www.osti.gov/servlets/purl/1747241. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747241,
title = {Materials Data on BaErAl3SiN4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaErAl3SiN4O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- and six equivalent O2- atoms to form BaN6O6 cuboctahedra that share corners with twelve equivalent BaN6O6 cuboctahedra, edges with three equivalent SiN4 tetrahedra, edges with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent ErN3O3 octahedra. All Ba–N bond lengths are 3.07 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Ba–O bond lengths. Er3+ is bonded to three equivalent N3- and three equivalent O2- atoms to form ErN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra, corners with nine equivalent AlN2O2 tetrahedra, and faces with four equivalent BaN6O6 cuboctahedra. All Er–N bond lengths are 2.26 Å. All Er–O bond lengths are 2.39 Å. Al3+ is bonded to two N3- and two equivalent O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with two equivalent SiN4 tetrahedra, corners with four equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.84 Å) and one longer (1.94 Å) Al–N bond length. Both Al–O bond lengths are 1.81 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent ErN3O3 octahedra, corners with six equivalent AlN2O2 tetrahedra, and edges with three equivalent BaN6O6 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.74 Å) and one longer (1.84 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three equivalent Al3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Er3+, one Al3+, and one Si4+ atom. O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Er3+, and two equivalent Al3+ atoms.},
doi = {10.17188/1747241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}