Materials Data on Cu2H3NO6 by Materials Project

doi:10.17188/1285046

Title: Materials Data on Cu2H3NO6 by Materials Project

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Abstract

Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water molecules and one Cu2NHO5 sheet oriented in the (0, 0, 1) direction. In the Cu2NHO5 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.86 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.50 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.06 Å. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-696795

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; Cu2H3NO6; Cu-H-N-O

OSTI Identifier:: 1285046

DOI:: https://doi.org/10.17188/1285046

Citation Formats


                    The Materials Project. Materials Data on Cu2H3NO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285046.

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                    The Materials Project. Materials Data on Cu2H3NO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285046

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                    The Materials Project. 2020.  
"Materials Data on Cu2H3NO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285046.  https://www.osti.gov/servlets/purl/1285046. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285046,

  title        = {Materials Data on Cu2H3NO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water molecules and one Cu2NHO5 sheet oriented in the (0, 0, 1) direction. In the Cu2NHO5 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.86 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.50 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.06 Å. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1285046},

  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/10.17188/1285046

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