Materials Data on CuS2(NO7)2 by Materials Project

doi:10.17188/1674700

Title: Materials Data on CuS2(NO7)2 by Materials Project

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Abstract

Cu(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Cu(NO4)2 clusters. In each Cu(NO4)2 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.28 Å) Cu–O bond lengths. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one N atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1196719

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; Cu-N-O-S; CuS2(NO7)2

OSTI Identifier:: 1674700

DOI:: https://doi.org/10.17188/1674700

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                    Materials Data on CuS2(NO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674700.

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                    Materials Data on CuS2(NO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674700

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                    2020.  
"Materials Data on CuS2(NO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674700.  https://www.osti.gov/servlets/purl/1674700. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1674700,

  title        = {Materials Data on CuS2(NO7)2 by Materials Project},

  
  abstractNote = {Cu(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Cu(NO4)2 clusters. In each Cu(NO4)2 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.28 Å) Cu–O bond lengths. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one N atom.},

  doi          = {10.17188/1674700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674700

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