skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaGdCl5 by Materials Project

Abstract

BaGdCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Gd tetrahedra.

Publication Date:
Other Number(s):
mp-29538
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaGdCl5; Ba-Cl-Gd
OSTI Identifier:
1203999
DOI:
https://doi.org/10.17188/1203999

Citation Formats

The Materials Project. Materials Data on BaGdCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203999.
The Materials Project. Materials Data on BaGdCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1203999
The Materials Project. 2020. "Materials Data on BaGdCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1203999. https://www.osti.gov/servlets/purl/1203999. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203999,
title = {Materials Data on BaGdCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGdCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.58 Å. Gd3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.76–2.95 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Gd tetrahedra.},
doi = {10.17188/1203999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}