U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCl2 by Materials Project
Abstract
BaCl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.16 Å) and three longer (3.33 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.09 Å) and six longer (3.42 Å) Ba–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with ten equivalent ClBa4 tetrahedra, corners with six equivalent ClBa5 trigonal bipyramids, edges with two equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with six equivalent ClBa4 tetrahedra, corners with ten equivalent ClBa5 trigonal bipyramids, edges with six equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-567680
- 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; Ba-Cl; BaCl2; crystal structure
- OSTI Identifier:
- 1273989
- DOI:
- https://doi.org/10.17188/1273989
Citation Formats
Materials Data on BaCl2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273989.
Materials Data on BaCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1273989
2020.
"Materials Data on BaCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1273989. https://www.osti.gov/servlets/purl/1273989. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1273989,
title = {Materials Data on BaCl2 by Materials Project},
abstractNote = {BaCl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.16 Å) and three longer (3.33 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.09 Å) and six longer (3.42 Å) Ba–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with ten equivalent ClBa4 tetrahedra, corners with six equivalent ClBa5 trigonal bipyramids, edges with two equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with six equivalent ClBa4 tetrahedra, corners with ten equivalent ClBa5 trigonal bipyramids, edges with six equivalent ClBa4 tetrahedra, and edges with six equivalent ClBa5 trigonal bipyramids.},
doi = {10.17188/1273989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}