Materials Data on Re2C3I4O3 by Materials Project

doi:10.17188/1278072

Title: Materials Data on Re2C3I4O3 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-621943

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; Re2C3I4O3; C-I-O-Re

OSTI Identifier:: 1278072

DOI:: https://doi.org/10.17188/1278072

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                    The Materials Project. Materials Data on Re2C3I4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278072.

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                    The Materials Project. Materials Data on Re2C3I4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278072

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                    The Materials Project. 2020.  
"Materials Data on Re2C3I4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278072.  https://www.osti.gov/servlets/purl/1278072. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1278072,

  title        = {Materials Data on Re2C3I4O3 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1278072

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