Materials Data on Cu2H10N4O17 by Materials Project

doi:10.17188/1672767

Title: Materials Data on Cu2H10N4O17 by Materials Project

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Abstract

(CuH4(NO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and eight CuH4(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(NO4)2 ribbon, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203834

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; Cu2H10N4O17; Cu-H-N-O

OSTI Identifier:: 1672767

DOI:: https://doi.org/10.17188/1672767

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                    The Materials Project. Materials Data on Cu2H10N4O17 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672767.

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                    The Materials Project. Materials Data on Cu2H10N4O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672767

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                    The Materials Project. 2019.  
"Materials Data on Cu2H10N4O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672767.  https://www.osti.gov/servlets/purl/1672767. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1672767,

  title        = {Materials Data on Cu2H10N4O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CuH4(NO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and eight CuH4(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(NO4)2 ribbon, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.},

  doi          = {10.17188/1672767},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1672767

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