DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsMg6Si by Materials Project

Abstract

CsMg6Si crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six Mg and two equivalent Si atoms. There are a spread of Cs–Mg bond distances ranging from 4.07–4.10 Å. Both Cs–Si bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, two Mg, and two equivalent Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are one shorter (2.86 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

Publication Date:
Other Number(s):
mp-1021157
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; CsMg6Si; Cs-Mg-Si
OSTI Identifier:
1653772
DOI:
https://doi.org/10.17188/1653772

Citation Formats

The Materials Project. Materials Data on CsMg6Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653772.
The Materials Project. Materials Data on CsMg6Si by Materials Project. United States. doi:https://doi.org/10.17188/1653772
The Materials Project. 2020. "Materials Data on CsMg6Si by Materials Project". United States. doi:https://doi.org/10.17188/1653772. https://www.osti.gov/servlets/purl/1653772. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1653772,
title = {Materials Data on CsMg6Si by Materials Project},
author = {The Materials Project},
abstractNote = {CsMg6Si crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six Mg and two equivalent Si atoms. There are a spread of Cs–Mg bond distances ranging from 4.07–4.10 Å. Both Cs–Si bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, two Mg, and two equivalent Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are one shorter (2.86 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.},
doi = {10.17188/1653772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}