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Title: Materials Data on Zr6Ag7F31 by Materials Project

Abstract

Zr6Ag7F31 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.67 Å) and six longer (2.70 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fifth F1- site,more » F1- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-29934
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; Zr6Ag7F31; Ag-F-Zr
OSTI Identifier:
1204371
DOI:
https://doi.org/10.17188/1204371

Citation Formats

The Materials Project. Materials Data on Zr6Ag7F31 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204371.
The Materials Project. Materials Data on Zr6Ag7F31 by Materials Project. United States. doi:https://doi.org/10.17188/1204371
The Materials Project. 2020. "Materials Data on Zr6Ag7F31 by Materials Project". United States. doi:https://doi.org/10.17188/1204371. https://www.osti.gov/servlets/purl/1204371. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204371,
title = {Materials Data on Zr6Ag7F31 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Ag7F31 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.67 Å) and six longer (2.70 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three Ag1+ atoms.},
doi = {10.17188/1204371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}