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Title: Materials Data on Zr2Ag3F14 by Materials Project

Abstract

Zr2Ag3F14 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 AgF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Zr–F bond distances ranging from 1.97–2.17 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.05–2.20 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids. There are four shorter (2.12 Å) and two longer (2.44 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag2+more » atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1207387
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; Zr2Ag3F14; Ag-F-Zr
OSTI Identifier:
1656122
DOI:
https://doi.org/10.17188/1656122

Citation Formats

The Materials Project. Materials Data on Zr2Ag3F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656122.
The Materials Project. Materials Data on Zr2Ag3F14 by Materials Project. United States. doi:https://doi.org/10.17188/1656122
The Materials Project. 2020. "Materials Data on Zr2Ag3F14 by Materials Project". United States. doi:https://doi.org/10.17188/1656122. https://www.osti.gov/servlets/purl/1656122. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1656122,
title = {Materials Data on Zr2Ag3F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Ag3F14 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 AgF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Zr–F bond distances ranging from 1.97–2.17 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.05–2.20 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids. There are four shorter (2.12 Å) and two longer (2.44 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1656122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}