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Title: Materials Data on CsMg6Ti by Materials Project

Abstract

CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.

Publication Date:
Other Number(s):
mp-1021419
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; CsMg6Ti; Cs-Mg-Ti
OSTI Identifier:
1662738
DOI:
https://doi.org/10.17188/1662738

Citation Formats

The Materials Project. Materials Data on CsMg6Ti by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662738.
The Materials Project. Materials Data on CsMg6Ti by Materials Project. United States. doi:https://doi.org/10.17188/1662738
The Materials Project. 2020. "Materials Data on CsMg6Ti by Materials Project". United States. doi:https://doi.org/10.17188/1662738. https://www.osti.gov/servlets/purl/1662738. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1662738,
title = {Materials Data on CsMg6Ti by Materials Project},
author = {The Materials Project},
abstractNote = {CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.},
doi = {10.17188/1662738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}