Materials Data on CuH11C6NO5 by Materials Project

doi:10.17188/1739257

Title: Materials Data on CuH11C6NO5 by Materials Project

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Abstract

CuC4NH5O5(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC4NH5O5 clusters. In each CuC4NH5O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one O2- atom. The C–C bond length is 1.51 Å. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1195736

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; CuH11C6NO5; C-Cu-H-N-O

OSTI Identifier:: 1739257

DOI:: https://doi.org/10.17188/1739257

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                    The Materials Project. Materials Data on CuH11C6NO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739257.

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                    The Materials Project. Materials Data on CuH11C6NO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739257

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                    The Materials Project. 2020.  
"Materials Data on CuH11C6NO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739257.  https://www.osti.gov/servlets/purl/1739257. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1739257,

  title        = {Materials Data on CuH11C6NO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuC4NH5O5(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four CuC4NH5O5 clusters. In each CuC4NH5O5 cluster, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one O2- atom. The C–C bond length is 1.51 Å. The C–N bond length is 1.35 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded in a trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom.},

  doi          = {10.17188/1739257},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1739257

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