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Title: Materials Data on Zr2Cr2F3 by Materials Project

Abstract

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalentmore » F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Zr and one Cr atom.« less

Authors:
Publication Date:
Other Number(s):
mp-690241
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; Zr2Cr2F3; Cr-F-Zr
OSTI Identifier:
1284482
DOI:
https://doi.org/10.17188/1284482

Citation Formats

The Materials Project. Materials Data on Zr2Cr2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284482.
The Materials Project. Materials Data on Zr2Cr2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1284482
The Materials Project. 2020. "Materials Data on Zr2Cr2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1284482. https://www.osti.gov/servlets/purl/1284482. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1284482,
title = {Materials Data on Zr2Cr2F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Zr and one Cr atom.},
doi = {10.17188/1284482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}