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Title: Materials Data on BaSi7N10 by Materials Project

Abstract

BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to fourmore » N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-29703
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; BaSi7N10; Ba-N-Si
OSTI Identifier:
1204178
DOI:
https://doi.org/10.17188/1204178

Citation Formats

The Materials Project. Materials Data on BaSi7N10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204178.
The Materials Project. Materials Data on BaSi7N10 by Materials Project. United States. doi:https://doi.org/10.17188/1204178
The Materials Project. 2020. "Materials Data on BaSi7N10 by Materials Project". United States. doi:https://doi.org/10.17188/1204178. https://www.osti.gov/servlets/purl/1204178. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1204178,
title = {Materials Data on BaSi7N10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen N3- atoms. There are a spread of Ba–N bond distances ranging from 2.90–3.56 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ba2+ and three Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Si4+ atoms.},
doi = {10.17188/1204178},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}