Materials Data on OsC3I2O3 by Materials Project

doi:10.17188/1277840

Title: Materials Data on OsC3I2O3 by Materials Project

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Abstract

OsC3O3I2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one OsC3O3I2 sheet oriented in the (0, 0, 1) direction. Os2- is bonded to three C+3.33+ and three I1- atoms to form distorted edge-sharing OsC3I3 octahedra. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.79 Å) and two longer (2.81 Å) Os–I bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent I1- atoms. Both O–I bond lengths are 3.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Os2- and twomore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-616196

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; OsC3I2O3; C-I-O-Os

OSTI Identifier:: 1277840

DOI:: https://doi.org/10.17188/1277840

Citation Formats


                    The Materials Project. Materials Data on OsC3I2O3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1277840.

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                    The Materials Project. Materials Data on OsC3I2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277840

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                    The Materials Project. 2017.  
"Materials Data on OsC3I2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277840.  https://www.osti.gov/servlets/purl/1277840. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1277840,

  title        = {Materials Data on OsC3I2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {OsC3O3I2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one OsC3O3I2 sheet oriented in the (0, 0, 1) direction. Os2- is bonded to three C+3.33+ and three I1- atoms to form distorted edge-sharing OsC3I3 octahedra. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There are one shorter (2.79 Å) and two longer (2.81 Å) Os–I bond lengths. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ and two equivalent I1- atoms. Both O–I bond lengths are 3.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Os2- and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom.},

  doi          = {10.17188/1277840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1277840

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