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Title: Materials Data on CsNaMg6 by Materials Project

Abstract

CsNaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Na and ten Mg atoms to form CsNa2Mg10 cuboctahedra that share corners with four equivalent NaCs2Mg10 cuboctahedra, corners with six equivalent CsNa2Mg10 cuboctahedra, edges with two equivalent NaCs2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. Both Cs–Na bond lengths are 3.40 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.60 Å. Na is bonded to two equivalent Cs and ten Mg atoms to form NaCs2Mg10 cuboctahedra that share corners with four equivalent CsNa2Mg10 cuboctahedra, corners with six equivalent NaCs2Mg10 cuboctahedra, edges with two equivalent CsNa2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.47–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Na, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, two equivalent Na, andmore » three Mg atoms. The Mg–Mg bond length is 3.29 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na and six Mg atoms. Both Mg–Mg bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and eight Mg atoms.« less

Publication Date:
Other Number(s):
mp-1099338
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; CsNaMg6; Cs-Mg-Na
OSTI Identifier:
1753856
DOI:
https://doi.org/10.17188/1753856

Citation Formats

The Materials Project. Materials Data on CsNaMg6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753856.
The Materials Project. Materials Data on CsNaMg6 by Materials Project. United States. doi:https://doi.org/10.17188/1753856
The Materials Project. 2020. "Materials Data on CsNaMg6 by Materials Project". United States. doi:https://doi.org/10.17188/1753856. https://www.osti.gov/servlets/purl/1753856. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753856,
title = {Materials Data on CsNaMg6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Na and ten Mg atoms to form CsNa2Mg10 cuboctahedra that share corners with four equivalent NaCs2Mg10 cuboctahedra, corners with six equivalent CsNa2Mg10 cuboctahedra, edges with two equivalent NaCs2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. Both Cs–Na bond lengths are 3.40 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.60 Å. Na is bonded to two equivalent Cs and ten Mg atoms to form NaCs2Mg10 cuboctahedra that share corners with four equivalent CsNa2Mg10 cuboctahedra, corners with six equivalent NaCs2Mg10 cuboctahedra, edges with two equivalent CsNa2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.47–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Na, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, two equivalent Na, and three Mg atoms. The Mg–Mg bond length is 3.29 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na and six Mg atoms. Both Mg–Mg bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and eight Mg atoms.},
doi = {10.17188/1753856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}