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Title: Materials Data on BaCdGaF7 by Materials Project

Abstract

BaCdGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.20 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.67 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cd–F bond distances ranging from 2.20–2.35 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ga–F bond distances ranging from 1.90–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cd2+, and one Ga3+ atom.more » In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cd2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-621924
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; BaCdGaF7; Ba-Cd-F-Ga
OSTI Identifier:
1278064
DOI:
10.17188/1278064

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCdGaF7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278064.
Persson, Kristin, & Project, Materials. Materials Data on BaCdGaF7 by Materials Project. United States. doi:10.17188/1278064.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on BaCdGaF7 by Materials Project". United States. doi:10.17188/1278064. https://www.osti.gov/servlets/purl/1278064. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1278064,
title = {Materials Data on BaCdGaF7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCdGaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.20 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.67 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cd–F bond distances ranging from 2.20–2.35 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ga–F bond distances ranging from 1.90–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cd2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cd2+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one Ga3+ atom.},
doi = {10.17188/1278064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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