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Title: Materials Data on Ba2GdCl7 by Materials Project

Abstract

Ba2GdCl7 crystallizes in the monoclinic P2_1/c 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 a spread of Ba–Cl bond distances ranging from 3.14–3.39 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 3.14–3.38 Å. Gd3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.71–2.84 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Gd3+ atom. In the fifth Cl1-more » site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1203156
Report Number(s):
mp-29084
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba2GdCl7; Ba-Cl-Gd

Citation Formats

The Materials Project. Materials Data on Ba2GdCl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203156.
The Materials Project. Materials Data on Ba2GdCl7 by Materials Project. United States. https://doi.org/10.17188/1203156
The Materials Project. 2020. "Materials Data on Ba2GdCl7 by Materials Project". United States. https://doi.org/10.17188/1203156. https://www.osti.gov/servlets/purl/1203156.
@article{osti_1203156,
title = {Materials Data on Ba2GdCl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GdCl7 crystallizes in the monoclinic P2_1/c 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 a spread of Ba–Cl bond distances ranging from 3.14–3.39 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 3.14–3.38 Å. Gd3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.71–2.84 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the second Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ClBa3Gd tetrahedra. In the seventh Cl1- site, Cl1- is bonded to three Ba2+ and one Gd3+ atom to form a mixture of corner and edge-sharing ClBa3Gd tetrahedra.},
doi = {10.17188/1203156},
url = {https://www.osti.gov/biblio/1203156}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}