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Title: Materials Data on CsMg6Sb by Materials Project

Abstract

CsMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Cs, twelve Mg, and two equivalent Sb atoms. Both Cs–Cs bond lengths are 4.26 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.28 Å. Both Cs–Sb bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Sb bond lengths are 2.90 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.17 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cs and six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1016372
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; CsMg6Sb; Cs-Mg-Sb
OSTI Identifier:
1672101
DOI:
10.17188/1672101

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsMg6Sb by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672101.
Persson, Kristin, & Project, Materials. Materials Data on CsMg6Sb by Materials Project. United States. doi:10.17188/1672101.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CsMg6Sb by Materials Project". United States. doi:10.17188/1672101. https://www.osti.gov/servlets/purl/1672101. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1672101,
title = {Materials Data on CsMg6Sb by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Cs, twelve Mg, and two equivalent Sb atoms. Both Cs–Cs bond lengths are 4.26 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.28 Å. Both Cs–Sb bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Sb bond lengths are 2.90 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.17 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cs and six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.},
doi = {10.17188/1672101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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