Materials Data on OsC8I4N3OF by Materials Project

doi:10.17188/1743921

Title: Materials Data on OsC8I4N3OF by Materials Project

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Abstract

OsC8N3OI4F crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two OsC8N3OI4F ribbons oriented in the (0, 0, 1) direction. Os2- is bonded in a distorted linear geometry to one N3-, four I1-, and one F1- atom. The Os–N bond length is 1.76 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Os–I bond lengths. The Os–F bond length is 1.95 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.24 Å. The C–N bond length is 1.26 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the third C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.64 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1180681

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; OsC8I4N3OF; C-F-I-N-O-Os

OSTI Identifier:: 1743921

DOI:: https://doi.org/10.17188/1743921

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                    The Materials Project. Materials Data on OsC8I4N3OF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743921.

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                    The Materials Project. Materials Data on OsC8I4N3OF by Materials Project.  United States.  doi:https://doi.org/10.17188/1743921

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                    The Materials Project. 2020.  
"Materials Data on OsC8I4N3OF by Materials Project".  United States.  doi:https://doi.org/10.17188/1743921.  https://www.osti.gov/servlets/purl/1743921. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1743921,

  title        = {Materials Data on OsC8I4N3OF by Materials Project},

  author       = {The Materials Project},

  abstractNote = {OsC8N3OI4F crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two OsC8N3OI4F ribbons oriented in the (0, 0, 1) direction. Os2- is bonded in a distorted linear geometry to one N3-, four I1-, and one F1- atom. The Os–N bond length is 1.76 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Os–I bond lengths. The Os–F bond length is 1.95 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.24 Å. The C–N bond length is 1.26 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the third C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.64 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.65 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted linear geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.96 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.25 Å. In the eighth C+2.25+ site, C+2.25+ is bonded in a bent 150 degrees geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.99 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two C+2.25+ atoms. In the second N3- site, N3- is bonded in a linear geometry to one Os2- and one O2- atom. The N–O bond length is 1.18 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four C+2.25+ and one I1- atom. The N–I bond length is 3.47 Å. O2- is bonded in a single-bond geometry to one N3- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Os2-, one C+2.25+, one N3-, and one F1- atom. The I–F bond length is 3.14 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Os2- and one C+2.25+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. F1- is bonded in a single-bond geometry to one Os2- and one I1- atom.},

  doi          = {10.17188/1743921},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743921

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