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Title: Materials Data on Zr6FeCl14 by Materials Project

Abstract

Zr6Cl14Fe crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.41 Å. There are four shorter (2.56 Å) and one longer (2.99 Å) Zr–Cl bond lengths. Fe2+ is bonded in an octahedral geometry to six Zr2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distortedmore » bent 150 degrees geometry to two equivalent Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28903
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; Zr6FeCl14; Cl-Fe-Zr
OSTI Identifier:
1202977
DOI:
https://doi.org/10.17188/1202977

Citation Formats

The Materials Project. Materials Data on Zr6FeCl14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202977.
The Materials Project. Materials Data on Zr6FeCl14 by Materials Project. United States. doi:https://doi.org/10.17188/1202977
The Materials Project. 2020. "Materials Data on Zr6FeCl14 by Materials Project". United States. doi:https://doi.org/10.17188/1202977. https://www.osti.gov/servlets/purl/1202977. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202977,
title = {Materials Data on Zr6FeCl14 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6Cl14Fe crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the second Zr2+ site, Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form a mixture of edge and corner-sharing ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Fe bond length is 2.41 Å. There are four shorter (2.56 Å) and one longer (2.99 Å) Zr–Cl bond lengths. Fe2+ is bonded in an octahedral geometry to six Zr2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.},
doi = {10.17188/1202977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}