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Title: Materials Data on ReNClF5 by Materials Project

Abstract

ReNClF5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ReNClF5 ribbons oriented in the (1, 0, 1) direction. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.75 Å. There are a spread of Re–F bond distances ranging from 1.88–1.94 Å. N3+ is bonded in a linear geometry to one Re3+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted linear geometry to one N3+ and one F1- atom. The Cl–F bond length is 2.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.

Publication Date:
Other Number(s):
mp-23098
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; ReNClF5; Cl-F-N-Re
OSTI Identifier:
1199235
DOI:
https://doi.org/10.17188/1199235

Citation Formats

The Materials Project. Materials Data on ReNClF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199235.
The Materials Project. Materials Data on ReNClF5 by Materials Project. United States. doi:https://doi.org/10.17188/1199235
The Materials Project. 2020. "Materials Data on ReNClF5 by Materials Project". United States. doi:https://doi.org/10.17188/1199235. https://www.osti.gov/servlets/purl/1199235. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199235,
title = {Materials Data on ReNClF5 by Materials Project},
author = {The Materials Project},
abstractNote = {ReNClF5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ReNClF5 ribbons oriented in the (1, 0, 1) direction. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.75 Å. There are a spread of Re–F bond distances ranging from 1.88–1.94 Å. N3+ is bonded in a linear geometry to one Re3+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted linear geometry to one N3+ and one F1- atom. The Cl–F bond length is 2.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.},
doi = {10.17188/1199235},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}