Materials Data on H14RhC6NClO4 by Materials Project

doi:10.17188/1268382

Title: Materials Data on H14RhC6NClO4 by Materials Project

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Abstract

RhC4NH8O4Cl(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules and two RhC4NH8O4Cl clusters. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are two shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. The Rh–Cl bond length is 2.61 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-561074

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; H14RhC6NClO4; C-Cl-H-N-O-Rh

OSTI Identifier:: 1268382

DOI:: https://doi.org/10.17188/1268382

Citation Formats


                    The Materials Project. Materials Data on H14RhC6NClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268382.

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                    The Materials Project. Materials Data on H14RhC6NClO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268382

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                    The Materials Project. 2020.  
"Materials Data on H14RhC6NClO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268382.  https://www.osti.gov/servlets/purl/1268382. Pub date:Sat May 30 00:00:00 EDT 2020

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@article{osti_1268382,

  title        = {Materials Data on H14RhC6NClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RhC4NH8O4Cl(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules and two RhC4NH8O4Cl clusters. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are two shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. The Rh–Cl bond length is 2.61 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. N3- is bonded in a tetrahedral geometry to two C1- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a 2-coordinate geometry to one Rh4+ and one H1+ atom. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Rh–O bond distances ranging from 2.06–2.08 Å. The Rh–Cl bond length is 2.65 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. N3- is bonded in a distorted tetrahedral geometry to two C1- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a distorted L-shaped geometry to one Rh4+ and one H1+ atom.},

  doi          = {10.17188/1268382},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268382

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