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Title: Materials Data on Y3Si6N11 by Materials Project

Abstract

Y3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.35–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.52 Å) and four longer (2.57 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 corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 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 trigonal planar geometry to one Y3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Y3+more » and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing NY2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Y3+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029652
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Y3Si6N11; N-Si-Y
OSTI Identifier:
1745827
DOI:
https://doi.org/10.17188/1745827

Citation Formats

The Materials Project. Materials Data on Y3Si6N11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745827.
The Materials Project. Materials Data on Y3Si6N11 by Materials Project. United States. doi:https://doi.org/10.17188/1745827
The Materials Project. 2020. "Materials Data on Y3Si6N11 by Materials Project". United States. doi:https://doi.org/10.17188/1745827. https://www.osti.gov/servlets/purl/1745827. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1745827,
title = {Materials Data on Y3Si6N11 by Materials Project},
author = {The Materials Project},
abstractNote = {Y3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.35–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.52 Å) and four longer (2.57 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 corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 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 trigonal planar geometry to one Y3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Y3+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing NY2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Y3+ and two Si4+ atoms.},
doi = {10.17188/1745827},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}