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Title: Materials Data on Re2N2ClF9 by Materials Project

Abstract

Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- ismore » bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.« less

Publication Date:
Other Number(s):
mp-647727
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; Re2N2ClF9; Cl-F-N-Re
OSTI Identifier:
1280738
DOI:
https://doi.org/10.17188/1280738

Citation Formats

The Materials Project. Materials Data on Re2N2ClF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280738.
The Materials Project. Materials Data on Re2N2ClF9 by Materials Project. United States. doi:https://doi.org/10.17188/1280738
The Materials Project. 2020. "Materials Data on Re2N2ClF9 by Materials Project". United States. doi:https://doi.org/10.17188/1280738. https://www.osti.gov/servlets/purl/1280738. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280738,
title = {Materials Data on Re2N2ClF9 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.},
doi = {10.17188/1280738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}