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Title: Materials Data on Ba6Eu(ClF6)2 by Materials Project

Abstract

Ba6Eu(ClF6)2 crystallizes in the hexagonal P-6 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 two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.35 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.01 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 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.74 Å. Eu2+ is bonded in a 3-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.86 Å) Eu–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three equivalent FBa3Eu2 square pyramids, edges with nine FBa4Cl2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.45 Å. In the second Cl1- site, Cl1- is bonded to six equivalentmore » Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with twelve FBa3Eu tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.49 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Eu2+ atom to form FBa3Eu tetrahedra that share corners with four ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with three FBa4Cl2 tetrahedra. In the second F1- site, F1- is bonded to three Ba2+ and two equivalent Eu2+ atoms to form distorted FBa3Eu2 square pyramids that share corners with four ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with eight FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with seven FBa3Eu tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, edges with two equivalent FBa3Eu2 square pyramids, edges with five FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, an edgeedge with one FBa3Eu2 square pyramid, edges with six FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556702
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; Ba6Eu(ClF6)2; Ba-Cl-Eu-F
OSTI Identifier:
1269488
DOI:
10.17188/1269488

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba6Eu(ClF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269488.
Persson, Kristin, & Project, Materials. Materials Data on Ba6Eu(ClF6)2 by Materials Project. United States. doi:10.17188/1269488.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba6Eu(ClF6)2 by Materials Project". United States. doi:10.17188/1269488. https://www.osti.gov/servlets/purl/1269488. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269488,
title = {Materials Data on Ba6Eu(ClF6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba6Eu(ClF6)2 crystallizes in the hexagonal P-6 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 two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.35 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.01 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 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.74 Å. Eu2+ is bonded in a 3-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.86 Å) Eu–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three equivalent FBa3Eu2 square pyramids, edges with nine FBa4Cl2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.45 Å. In the second Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with twelve FBa3Eu tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.49 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ba2+ and one Eu2+ atom to form FBa3Eu tetrahedra that share corners with four ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with three FBa4Cl2 tetrahedra. In the second F1- site, F1- is bonded to three Ba2+ and two equivalent Eu2+ atoms to form distorted FBa3Eu2 square pyramids that share corners with four ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with eight FBa3Eu tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa3Eu2 square pyramids, and edges with seven FBa3Eu tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa3Eu2 square pyramids, corners with twelve FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, edges with two equivalent FBa3Eu2 square pyramids, edges with five FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa3Eu2 square pyramids, corners with ten FBa3Eu tetrahedra, edges with three ClBa6F6 cuboctahedra, an edgeedge with one FBa3Eu2 square pyramid, edges with six FBa3Eu tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra.},
doi = {10.17188/1269488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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