Materials Data on CuH6(NCl)2 by Materials Project

doi:10.17188/1309529

Title: Materials Data on CuH6(NCl)2 by Materials Project

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Abstract

CuH6(NCl)2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.36–3.01 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to three equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-862687

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; CuH6(NCl)2; Cl-Cu-H-N

OSTI Identifier:: 1309529

DOI:: https://doi.org/10.17188/1309529

Citation Formats


                    The Materials Project. Materials Data on CuH6(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309529.

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                    The Materials Project. Materials Data on CuH6(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309529

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                    The Materials Project. 2020.  
"Materials Data on CuH6(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309529.  https://www.osti.gov/servlets/purl/1309529. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1309529,

  title        = {Materials Data on CuH6(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuH6(NCl)2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.36–3.01 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to three equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},

  doi          = {10.17188/1309529},

  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/10.17188/1309529

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