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Title: Materials Data on Ba12Cl5F19 by Materials Project

Abstract

Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site,more » F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-560641
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba12Cl5F19; Ba-Cl-F
OSTI Identifier:
1271592
DOI:
https://doi.org/10.17188/1271592

Citation Formats

The Materials Project. Materials Data on Ba12Cl5F19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271592.
The Materials Project. Materials Data on Ba12Cl5F19 by Materials Project. United States. doi:https://doi.org/10.17188/1271592
The Materials Project. 2020. "Materials Data on Ba12Cl5F19 by Materials Project". United States. doi:https://doi.org/10.17188/1271592. https://www.osti.gov/servlets/purl/1271592. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271592,
title = {Materials Data on Ba12Cl5F19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba12F19Cl5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.54–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.37 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.45–3.53 Å. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ and six equivalent Cl1- atoms. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra.},
doi = {10.17188/1271592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}