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

Title: Materials Data on Ba2ScCl7 by Materials Project

Abstract

Ba2ScCl7 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.77 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 3.07–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.64 Å. In the fourth 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 3.08–3.63 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.46–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.44–2.55 Å. There are fourteen inequivalent Cl1- sites. In themore » first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-573888
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; Ba2ScCl7; Ba-Cl-Sc
OSTI Identifier:
1276531
DOI:
10.17188/1276531

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2ScCl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276531.
Persson, Kristin, & Project, Materials. Materials Data on Ba2ScCl7 by Materials Project. United States. doi:10.17188/1276531.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2ScCl7 by Materials Project". United States. doi:10.17188/1276531. https://www.osti.gov/servlets/purl/1276531. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276531,
title = {Materials Data on Ba2ScCl7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2ScCl7 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.04–3.77 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 3.07–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.64 Å. In the fourth 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 3.08–3.63 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.46–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.44–2.55 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and one Sc3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom.},
doi = {10.17188/1276531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: