Materials Data on Ru3C10I2O9 by Materials Project

doi:10.17188/1286480

Title: Materials Data on Ru3C10I2O9 by Materials Project

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Abstract

RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-707821

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; Ru3C10I2O9; C-I-O-Ru

OSTI Identifier:: 1286480

DOI:: https://doi.org/10.17188/1286480

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                    The Materials Project. Materials Data on Ru3C10I2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286480.

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                    The Materials Project. Materials Data on Ru3C10I2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286480

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                    The Materials Project. 2020.  
"Materials Data on Ru3C10I2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286480.  https://www.osti.gov/servlets/purl/1286480. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1286480,

  title        = {Materials Data on Ru3C10I2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.},

  doi          = {10.17188/1286480},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1286480

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