Materials Data on Ba2LaCl7 by Materials Project
Abstract
Ba2LaCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.63 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.74–2.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-773953
- 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:
- 1302235
- DOI:
- https://doi.org/10.17188/1302235
Citation Formats
The Materials Project. Materials Data on Ba2LaCl7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302235.
The Materials Project. Materials Data on Ba2LaCl7 by Materials Project. United States. doi:https://doi.org/10.17188/1302235
The Materials Project. 2020.
"Materials Data on Ba2LaCl7 by Materials Project". United States. doi:https://doi.org/10.17188/1302235. https://www.osti.gov/servlets/purl/1302235. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302235,
title = {Materials Data on Ba2LaCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2LaCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.16–3.63 Å. La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.74–2.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped 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 trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1302235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}