U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y6Mg(SiS7)2 by Materials Project
Abstract
MgY6Si2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1216096
- 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; Y6Mg(SiS7)2; Mg-S-Si-Y
- OSTI Identifier:
- 1740177
- DOI:
- https://doi.org/10.17188/1740177
Citation Formats
The Materials Project. Materials Data on Y6Mg(SiS7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740177.
The Materials Project. Materials Data on Y6Mg(SiS7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740177
The Materials Project. 2020.
"Materials Data on Y6Mg(SiS7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740177. https://www.osti.gov/servlets/purl/1740177. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740177,
title = {Materials Data on Y6Mg(SiS7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgY6Si2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.},
doi = {10.17188/1740177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}