Materials Data on CuH4C2NCl3O by Materials Project

doi:10.17188/1285341

Title: Materials Data on CuH4C2NCl3O by Materials Project

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Abstract

CNH2CuCH2OCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanimine molecules and one CuCH2OCl3 ribbon oriented in the (1, 0, 0) direction. In the CuCH2OCl3 ribbon, Cu2+ is bonded to one O2- and five Cl1- atoms to form distorted edge-sharing CuCl5O octahedra. The Cu–O bond length is 2.76 Å. There are a spread of Cu–Cl bond distances ranging from 2.17–3.11 Å. C1+ is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.22 Å. There are two 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. O2- is bonded in a single-bond geometry to one Cu2+ and one C1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-698396

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; CuH4C2NCl3O; C-Cl-Cu-H-N-O

OSTI Identifier:: 1285341

DOI:: https://doi.org/10.17188/1285341

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                    The Materials Project. Materials Data on CuH4C2NCl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285341.

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                    The Materials Project. Materials Data on CuH4C2NCl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1285341

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                    The Materials Project. 2020.  
"Materials Data on CuH4C2NCl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1285341.  https://www.osti.gov/servlets/purl/1285341. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285341,

  title        = {Materials Data on CuH4C2NCl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CNH2CuCH2OCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanimine molecules and one CuCH2OCl3 ribbon oriented in the (1, 0, 0) direction. In the CuCH2OCl3 ribbon, Cu2+ is bonded to one O2- and five Cl1- atoms to form distorted edge-sharing CuCl5O octahedra. The Cu–O bond length is 2.76 Å. There are a spread of Cu–Cl bond distances ranging from 2.17–3.11 Å. C1+ is bonded in a trigonal planar geometry to two H1+ and one O2- atom. There is one shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.22 Å. There are two 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. O2- is bonded in a single-bond geometry to one Cu2+ and one C1+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},

  doi          = {10.17188/1285341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285341

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