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Title: Materials Data on CsMg6B by Materials Project

Abstract

CsMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.49 Å. There are a spread of Cs–Mg bond distances ranging from 3.86–3.99 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, two equivalent Mg, and one B atom. Both Mg–Mg bond lengths are 3.26 Å. The Mg–B bond length is 2.83 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cs, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.32 Å. Both Mg–B bond lengths are 2.47 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent Cs and two equivalent B atoms. Both Mg–B bond lengths are 2.32 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.49 Å. B is bonded in a 6-coordinate geometry to eight Mg atoms.

Publication Date:
Other Number(s):
mp-1016304
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; CsMg6B; B-Cs-Mg
OSTI Identifier:
1655593
DOI:
https://doi.org/10.17188/1655593

Citation Formats

The Materials Project. Materials Data on CsMg6B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655593.
The Materials Project. Materials Data on CsMg6B by Materials Project. United States. doi:https://doi.org/10.17188/1655593
The Materials Project. 2020. "Materials Data on CsMg6B by Materials Project". United States. doi:https://doi.org/10.17188/1655593. https://www.osti.gov/servlets/purl/1655593. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1655593,
title = {Materials Data on CsMg6B by Materials Project},
author = {The Materials Project},
abstractNote = {CsMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.49 Å. There are a spread of Cs–Mg bond distances ranging from 3.86–3.99 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, two equivalent Mg, and one B atom. Both Mg–Mg bond lengths are 3.26 Å. The Mg–B bond length is 2.83 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cs, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.32 Å. Both Mg–B bond lengths are 2.47 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent Cs and two equivalent B atoms. Both Mg–B bond lengths are 2.32 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.49 Å. B is bonded in a 6-coordinate geometry to eight Mg atoms.},
doi = {10.17188/1655593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}