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Title: Materials Data on Re2C3I4O3 by Materials Project

Abstract

Re2COI4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen formaldehyde molecules and two Re2COI4 ribbons oriented in the (0, 0, 1) direction. In each Re2COI4 ribbon, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Re–I bond distances ranging from 2.68–2.76 Å. In the second Re3+ site, Re3+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Re–I bond distances ranging from 2.84–2.87 Å. C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C+1.33+ and two I1- atoms. There are one shorter (3.54 Å) and one longer (3.60 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Re3+ and one O2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two Re3+more » atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Re3+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-621943
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; Re2C3I4O3; C-I-O-Re
OSTI Identifier:
1278072
DOI:
10.17188/1278072

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Re2C3I4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278072.
Persson, Kristin, & Project, Materials. Materials Data on Re2C3I4O3 by Materials Project. United States. doi:10.17188/1278072.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Re2C3I4O3 by Materials Project". United States. doi:10.17188/1278072. https://www.osti.gov/servlets/purl/1278072. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278072,
title = {Materials Data on Re2C3I4O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Re2COI4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen formaldehyde molecules and two Re2COI4 ribbons oriented in the (0, 0, 1) direction. In each Re2COI4 ribbon, there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Re–I bond distances ranging from 2.68–2.76 Å. In the second Re3+ site, Re3+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Re–I bond distances ranging from 2.84–2.87 Å. C+1.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C+1.33+ and two I1- atoms. There are one shorter (3.54 Å) and one longer (3.60 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Re3+ and one O2- atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two Re3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Re3+ and one O2- atom.},
doi = {10.17188/1278072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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