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Title: Materials Data on BaAlSi5N7O2 by Materials Project

Abstract

BaAlSi5O2N7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight N3- and three O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.40 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. Al3+ is bonded to four N3- and one O2- atom to form distorted AlN4O trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.06 Å. The Al–O bond length is 1.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) Si–N bond length. The Si–O bond length is 1.75 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.73 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- andmore » one O2- atom. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4O trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the fifth Si4+ site, Si4+ is bonded in a see-saw-like geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. The Si–O bond length is 2.00 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. The N–N bond length is 1.54 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Al3+, and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706268
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; BaAlSi5N7O2; Al-Ba-N-O-Si
OSTI Identifier:
1286142
DOI:
10.17188/1286142

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaAlSi5N7O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286142.
Persson, Kristin, & Project, Materials. Materials Data on BaAlSi5N7O2 by Materials Project. United States. doi:10.17188/1286142.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaAlSi5N7O2 by Materials Project". United States. doi:10.17188/1286142. https://www.osti.gov/servlets/purl/1286142. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286142,
title = {Materials Data on BaAlSi5N7O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaAlSi5O2N7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight N3- and three O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.40 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. Al3+ is bonded to four N3- and one O2- atom to form distorted AlN4O trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.06 Å. The Al–O bond length is 1.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) Si–N bond length. The Si–O bond length is 1.75 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.73 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4O trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the fifth Si4+ site, Si4+ is bonded in a see-saw-like geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. The Si–O bond length is 2.00 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. The N–N bond length is 1.54 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Al3+, and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Si4+ atoms.},
doi = {10.17188/1286142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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