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Title: Materials Data on Zr2ZnAg2F14 by Materials Project

Abstract

Zr2Ag2ZnF14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent ZnF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Zr–F bond distances ranging from 2.04–2.13 Å. Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.18 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids. There are two shorter (2.03 Å) and four longer (2.07 Å) Zn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ andmore » one Ag2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-977584
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; Zr2ZnAg2F14; Ag-F-Zn-Zr
OSTI Identifier:
1315798
DOI:
https://doi.org/10.17188/1315798

Citation Formats

The Materials Project. Materials Data on Zr2ZnAg2F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315798.
The Materials Project. Materials Data on Zr2ZnAg2F14 by Materials Project. United States. doi:https://doi.org/10.17188/1315798
The Materials Project. 2020. "Materials Data on Zr2ZnAg2F14 by Materials Project". United States. doi:https://doi.org/10.17188/1315798. https://www.osti.gov/servlets/purl/1315798. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1315798,
title = {Materials Data on Zr2ZnAg2F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Ag2ZnF14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent ZnF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Zr–F bond distances ranging from 2.04–2.13 Å. Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.18 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids. There are two shorter (2.03 Å) and four longer (2.07 Å) Zn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms.},
doi = {10.17188/1315798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}