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Title: Materials Data on Ce3MgAlS7 by Materials Project

Abstract

MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form face-sharing MgS6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Mg–S bond lengths. Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ce3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-866517
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; Ce3MgAlS7; Al-Ce-Mg-S
OSTI Identifier:
1311589
DOI:
https://doi.org/10.17188/1311589

Citation Formats

The Materials Project. Materials Data on Ce3MgAlS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311589.
The Materials Project. Materials Data on Ce3MgAlS7 by Materials Project. United States. doi:https://doi.org/10.17188/1311589
The Materials Project. 2020. "Materials Data on Ce3MgAlS7 by Materials Project". United States. doi:https://doi.org/10.17188/1311589. https://www.osti.gov/servlets/purl/1311589. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1311589,
title = {Materials Data on Ce3MgAlS7 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form face-sharing MgS6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Mg–S bond lengths. Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ce3+ atoms.},
doi = {10.17188/1311589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}