U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2LaCl7 by Materials Project
Abstract
Ba2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.89 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.72–2.83 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.71–2.82 Å. There are fourteen inequivalent Cl1- sites. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-773111
- 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; Ba2LaCl7; Ba-Cl-La
- OSTI Identifier:
- 1301595
- DOI:
- https://doi.org/10.17188/1301595
Citation Formats
The Materials Project. Materials Data on Ba2LaCl7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301595.
The Materials Project. Materials Data on Ba2LaCl7 by Materials Project. United States. doi:https://doi.org/10.17188/1301595
The Materials Project. 2020.
"Materials Data on Ba2LaCl7 by Materials Project". United States. doi:https://doi.org/10.17188/1301595. https://www.osti.gov/servlets/purl/1301595. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301595,
title = {Materials Data on Ba2LaCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.89 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.72–2.83 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.71–2.82 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.},
doi = {10.17188/1301595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}