Materials Data on CuH6Se2NClO6 by Materials Project

doi:10.17188/1286434

Title: Materials Data on CuH6Se2NClO6 by Materials Project

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Abstract

NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707509

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; CuH6Se2NClO6; Cl-Cu-H-N-O-Se

OSTI Identifier:: 1286434

DOI:: https://doi.org/10.17188/1286434

Citation Formats


                    The Materials Project. Materials Data on CuH6Se2NClO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286434.

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                    The Materials Project. Materials Data on CuH6Se2NClO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286434

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                    The Materials Project. 2020.  
"Materials Data on CuH6Se2NClO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286434.  https://www.osti.gov/servlets/purl/1286434. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286434,

  title        = {Materials Data on CuH6Se2NClO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NH4CuH2Se2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH2Se2O6Cl framework. In the CuH2Se2O6Cl framework, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.10 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se1+ atom. Cl1- is bonded in a 2-coordinate geometry to two equivalent Cu2+ atoms.},

  doi          = {10.17188/1286434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286434

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