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Title: Materials Data on Eu7(ClF6)2 by Materials Project

Abstract

Eu7(ClF6)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.13 Å. There are a spread of Eu–F bond distances ranging from 2.46–2.82 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.17 Å. There are a spread of Eu–F bond distances ranging from 2.50–2.62 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and nine F1- atoms. There are six shorter (3.30 Å) and three longer (3.43 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and six equivalent F1- atoms. All Cl–F bond lengths are 3.24 Å. There are four inequivalent F1- sites.more » In the first F1- site, F1- is bonded to four Eu2+ and one Cl1- atom to form FEu4Cl tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with three FEu4Cl2 tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the second F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form distorted FEu4Cl2 tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with five FEu4Cl tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FEu4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1190780
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; Eu7(ClF6)2; Cl-Eu-F
OSTI Identifier:
1684339
DOI:
10.17188/1684339

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Eu7(ClF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684339.
Persson, Kristin, & Project, Materials. Materials Data on Eu7(ClF6)2 by Materials Project. United States. doi:10.17188/1684339.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Eu7(ClF6)2 by Materials Project". United States. doi:10.17188/1684339. https://www.osti.gov/servlets/purl/1684339. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684339,
title = {Materials Data on Eu7(ClF6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Eu7(ClF6)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.13 Å. There are a spread of Eu–F bond distances ranging from 2.46–2.82 Å. In the third Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Eu–Cl bond lengths are 3.17 Å. There are a spread of Eu–F bond distances ranging from 2.50–2.62 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and nine F1- atoms. There are six shorter (3.30 Å) and three longer (3.43 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Eu2+ and six equivalent F1- atoms. All Cl–F bond lengths are 3.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Eu2+ and one Cl1- atom to form FEu4Cl tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with three FEu4Cl2 tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the second F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form distorted FEu4Cl2 tetrahedra that share corners with twelve FEu4Cl tetrahedra, edges with five FEu4Cl tetrahedra, and faces with two equivalent FEu4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Eu2+ and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FEu4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Eu2+ atoms.},
doi = {10.17188/1684339},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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