U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLaCl5 by Materials Project
Abstract
BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Cl bond distances ranging from 3.04–3.34 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–Cl bond distances ranging from 2.72–2.85 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770271
- 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; BaLaCl5; Ba-Cl-La
- OSTI Identifier:
- 1299645
- DOI:
- https://doi.org/10.17188/1299645
Citation Formats
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299645.
The Materials Project. Materials Data on BaLaCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1299645
The Materials Project. 2020.
"Materials Data on BaLaCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1299645. https://www.osti.gov/servlets/purl/1299645. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299645,
title = {Materials Data on BaLaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form distorted BaCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of Ba–Cl bond distances ranging from 3.04–3.34 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–Cl bond distances ranging from 2.72–2.85 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1299645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}