U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1228370
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Ba-Sr; Ba2SrB18; crystal structure
- OSTI Identifier:
- 1718390
- DOI:
- https://doi.org/10.17188/1718390
Citation Formats
Materials Data on Ba2SrB18 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718390.
Materials Data on Ba2SrB18 by Materials Project. United States. doi:https://doi.org/10.17188/1718390
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},
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}
}