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Title: Materials Data on Ba3Sr(ClF)4 by Materials Project

Abstract

Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.29 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.13 Å) and four longer (3.28 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.57 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ andmore » one Sr2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+, four equivalent Sr2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.25 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa2Sr2Cl2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1228025
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; Ba3Sr(ClF)4; Ba-Cl-F-Sr
OSTI Identifier:
1662955
DOI:
https://doi.org/10.17188/1662955

Citation Formats

The Materials Project. Materials Data on Ba3Sr(ClF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662955.
The Materials Project. Materials Data on Ba3Sr(ClF)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662955
The Materials Project. 2020. "Materials Data on Ba3Sr(ClF)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662955. https://www.osti.gov/servlets/purl/1662955. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662955,
title = {Materials Data on Ba3Sr(ClF)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sr(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.27 Å) and four longer (3.30 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.22 Å) and four longer (3.31 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.24 Å) and four longer (3.29 Å) Ba–Cl bond lengths. All Ba–F bond lengths are 2.68 Å. Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.13 Å) and four longer (3.28 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.57 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ba2+, four equivalent Sr2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.25 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FBa2Sr2Cl2 tetrahedra.},
doi = {10.17188/1662955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}