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Title: Materials Data on BaYSi4N7 by Materials Project

Abstract

BaYSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent BaN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YN6 octahedra. There are a spread of Ba–N bond distances ranging from 3.01–3.09 Å. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent BaN12 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.35 Å) Y–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–N bond distances ranging from 1.73–2.00 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°.more » There is three shorter (1.72 Å) and one longer (1.90 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-11670
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; BaYSi4N7; Ba-N-Si-Y
OSTI Identifier:
1188140
DOI:
https://doi.org/10.17188/1188140

Citation Formats

The Materials Project. Materials Data on BaYSi4N7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188140.
The Materials Project. Materials Data on BaYSi4N7 by Materials Project. United States. doi:https://doi.org/10.17188/1188140
The Materials Project. 2020. "Materials Data on BaYSi4N7 by Materials Project". United States. doi:https://doi.org/10.17188/1188140. https://www.osti.gov/servlets/purl/1188140. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1188140,
title = {Materials Data on BaYSi4N7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent BaN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YN6 octahedra. There are a spread of Ba–N bond distances ranging from 3.01–3.09 Å. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent BaN12 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.35 Å) Y–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–N bond distances ranging from 1.73–2.00 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent BaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.72 Å) and one longer (1.90 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Si4+ atoms.},
doi = {10.17188/1188140},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}