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Title: Materials Data on ReH12C4O5F by Materials Project

Abstract

ReC4H12O5F is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReC4H12O5F clusters. Re7+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Re–O bond distances ranging from 1.73–2.37 Å. The Re–F bond length is 1.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atommore » to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two C2- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two C2- atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. F1- is bonded in a single-bond geometry to one Re7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23707
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; ReH12C4O5F; C-F-H-O-Re
OSTI Identifier:
1199675
DOI:
https://doi.org/10.17188/1199675

Citation Formats

The Materials Project. Materials Data on ReH12C4O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199675.
The Materials Project. Materials Data on ReH12C4O5F by Materials Project. United States. doi:https://doi.org/10.17188/1199675
The Materials Project. 2020. "Materials Data on ReH12C4O5F by Materials Project". United States. doi:https://doi.org/10.17188/1199675. https://www.osti.gov/servlets/purl/1199675. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199675,
title = {Materials Data on ReH12C4O5F by Materials Project},
author = {The Materials Project},
abstractNote = {ReC4H12O5F is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReC4H12O5F clusters. Re7+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Re–O bond distances ranging from 1.73–2.37 Å. The Re–F bond length is 1.95 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the fourth C2- site, C2- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and two C2- atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Re7+ and two C2- atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. F1- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1199675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}