Materials Data on H24OsC8(NF3)2 by Materials Project

doi:10.17188/1269073

Title: Materials Data on H24OsC8(NF3)2 by Materials Project

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Abstract

FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-555945

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; H24OsC8(NF3)2; C-F-H-N-Os

OSTI Identifier:: 1269073

DOI:: https://doi.org/10.17188/1269073

Citation Formats


                    The Materials Project. Materials Data on H24OsC8(NF3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269073.

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                    The Materials Project. Materials Data on H24OsC8(NF3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269073

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                    The Materials Project. 2020.  
"Materials Data on H24OsC8(NF3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269073.  https://www.osti.gov/servlets/purl/1269073. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1269073,

  title        = {Materials Data on H24OsC8(NF3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FFOs((CH3)4NF)2F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one difluoroosmium molecule, two hydrofluoric acid molecules, and two (CH3)4NF clusters. In each (CH3)4NF cluster, there are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a 1-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.83–1.70 Å. In the second C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of C–H bond distances ranging from 0.82–1.66 Å. In the third C+1.25- site, C+1.25- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.12 Å. There are a spread of C–H bond distances ranging from 1.12–1.72 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted single-bond geometry to one N3- and three H1+ atoms. The C–N bond length is 1.55 Å. There are a spread of C–H bond distances ranging from 0.80–1.75 Å. N3- is bonded in a 2-coordinate geometry to two C+1.25- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one C+1.25- and one F1- atom. The H–F bond length is 1.44 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two C+1.25- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the twelfth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C+1.25- atoms. F1- is bonded in a single-bond geometry to one H1+ atom.},

  doi          = {10.17188/1269073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269073

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