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Title: Materials Data on BaAlSi4N5O3 by Materials Project

Abstract

BaAlSi4O3N5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to five N3- and four equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.04–3.34 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ba–O bond lengths. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with four SiN4 tetrahedra. The Al–N bond length is 1.78 Å. There is one shorter (1.76 Å) and two longer (1.81 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.80 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the thirdmore » Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1019537
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; BaAlSi4N5O3; Al-Ba-N-O-Si
OSTI Identifier:
1350864
DOI:
10.17188/1350864

Citation Formats

The Materials Project. Materials Data on BaAlSi4N5O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350864.
The Materials Project. Materials Data on BaAlSi4N5O3 by Materials Project. United States. doi:10.17188/1350864.
The Materials Project. 2020. "Materials Data on BaAlSi4N5O3 by Materials Project". United States. doi:10.17188/1350864. https://www.osti.gov/servlets/purl/1350864. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1350864,
title = {Materials Data on BaAlSi4N5O3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaAlSi4O3N5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to five N3- and four equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.04–3.34 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ba–O bond lengths. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with four SiN4 tetrahedra. The Al–N bond length is 1.78 Å. There is one shorter (1.76 Å) and two longer (1.81 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.80 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.},
doi = {10.17188/1350864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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