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Title: Materials Data on Ba6Zn7F26 by Materials Project

Abstract

Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms tomore » form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31026
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; Ba6Zn7F26; Ba-F-Zn
OSTI Identifier:
1205357
DOI:
https://doi.org/10.17188/1205357

Citation Formats

The Materials Project. Materials Data on Ba6Zn7F26 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205357.
The Materials Project. Materials Data on Ba6Zn7F26 by Materials Project. United States. doi:https://doi.org/10.17188/1205357
The Materials Project. 2020. "Materials Data on Ba6Zn7F26 by Materials Project". United States. doi:https://doi.org/10.17188/1205357. https://www.osti.gov/servlets/purl/1205357. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1205357,
title = {Materials Data on Ba6Zn7F26 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Zn7F26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.30 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Zn–F bond distances ranging from 2.05–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Zn–F bond distances ranging from 1.97–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form distorted corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Zn–F bond distances ranging from 2.03–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are two shorter (2.02 Å) and four longer (2.07 Å) Zn–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Zn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Zn2+ atom.},
doi = {10.17188/1205357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}