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Title: Materials Data on BaCaDy2F10 by Materials Project

Abstract

BaCaDy2F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. Ca2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ca–F bond distances ranging from 2.39–2.82 Å. Dy3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Dy–F bond distances ranging from 2.28–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ and six F1- atoms. There are two shorter (2.40 Å) and four longer (2.43 Å) F–F bond lengths. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ atoms. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom. In the fifth F1- site, F1- is bonded in amore » 2-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom.« less

Publication Date:
Other Number(s):
mp-1228037
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; BaCaDy2F10; Ba-Ca-Dy-F
OSTI Identifier:
1676855
DOI:
https://doi.org/10.17188/1676855

Citation Formats

The Materials Project. Materials Data on BaCaDy2F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676855.
The Materials Project. Materials Data on BaCaDy2F10 by Materials Project. United States. doi:https://doi.org/10.17188/1676855
The Materials Project. 2020. "Materials Data on BaCaDy2F10 by Materials Project". United States. doi:https://doi.org/10.17188/1676855. https://www.osti.gov/servlets/purl/1676855. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1676855,
title = {Materials Data on BaCaDy2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaDy2F10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. Ca2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ca–F bond distances ranging from 2.39–2.82 Å. Dy3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Dy–F bond distances ranging from 2.28–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ and six F1- atoms. There are two shorter (2.40 Å) and four longer (2.43 Å) F–F bond lengths. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Dy3+ atoms. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, two equivalent Dy3+, and one F1- atom.},
doi = {10.17188/1676855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}