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Title: Materials Data on Y6Al2SiS14 by Materials Project

Abstract

Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and onemore » Al3+ atom to form distorted corner-sharing SY3Al tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Si tetrahedra and edges with two equivalent SY3Al trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1216157
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; Y6Al2SiS14; Al-S-Si-Y
OSTI Identifier:
1743739
DOI:
https://doi.org/10.17188/1743739

Citation Formats

The Materials Project. Materials Data on Y6Al2SiS14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743739.
The Materials Project. Materials Data on Y6Al2SiS14 by Materials Project. United States. doi:https://doi.org/10.17188/1743739
The Materials Project. 2020. "Materials Data on Y6Al2SiS14 by Materials Project". United States. doi:https://doi.org/10.17188/1743739. https://www.osti.gov/servlets/purl/1743739. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1743739,
title = {Materials Data on Y6Al2SiS14 by Materials Project},
author = {The Materials Project},
abstractNote = {Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Si tetrahedra and edges with two equivalent SY3Al trigonal pyramids.},
doi = {10.17188/1743739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}