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Title: Materials Data on Ba2SrB18 by Materials Project

Abstract

Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded inmore » a 1-coordinate geometry to four equivalent Sr2+ and five B+0.33- atoms. The B–B bond length is 1.72 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1228370
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2SrB18; B-Ba-Sr
OSTI Identifier:
1718390
DOI:
https://doi.org/10.17188/1718390

Citation Formats

The Materials Project. Materials Data on Ba2SrB18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718390.
The Materials Project. Materials Data on Ba2SrB18 by Materials Project. United States. doi:https://doi.org/10.17188/1718390
The Materials Project. 2020. "Materials Data on Ba2SrB18 by Materials Project". United States. doi:https://doi.org/10.17188/1718390. https://www.osti.gov/servlets/purl/1718390. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1718390,
title = {Materials Data on Ba2SrB18 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and five B+0.33- atoms. The B–B bond length is 1.72 Å.},
doi = {10.17188/1718390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}