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Title: Materials Data on Ce3Si6N11 by Materials Project

Abstract

Ce3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.48–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. All Ce–N bond lengths are 2.62 Å. There are two 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 1.73–1.78 Å. In the second 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 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ce3+ and three Si4+more » atoms. In the fourth N3- site, N3- is bonded to two Ce3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NCe2Si2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-541712
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; Ce3Si6N11; Ce-N-Si
OSTI Identifier:
1266037
DOI:
https://doi.org/10.17188/1266037

Citation Formats

The Materials Project. Materials Data on Ce3Si6N11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266037.
The Materials Project. Materials Data on Ce3Si6N11 by Materials Project. United States. doi:https://doi.org/10.17188/1266037
The Materials Project. 2020. "Materials Data on Ce3Si6N11 by Materials Project". United States. doi:https://doi.org/10.17188/1266037. https://www.osti.gov/servlets/purl/1266037. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266037,
title = {Materials Data on Ce3Si6N11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.48–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. All Ce–N bond lengths are 2.62 Å. There are two 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 1.73–1.78 Å. In the second 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 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ce3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded to two Ce3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NCe2Si2 trigonal pyramids.},
doi = {10.17188/1266037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}