Materials Data on ZnCuH3ClO3 by Materials Project

doi:10.17188/1718469

Title: Materials Data on ZnCuH3ClO3 by Materials Project

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Abstract

CuZnH3O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuZnH3O3Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.90 Å. Zn2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing ZnClO5 octahedra. There are four shorter (2.12 Å) and one longer (2.20 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.50 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded to one Cu2+, two equivalent Zn2+, and one H1+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-19

Other Number(s):: mp-1105196

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; ZnCuH3ClO3; Cl-Cu-H-O-Zn

OSTI Identifier:: 1718469

DOI:: https://doi.org/10.17188/1718469

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                    The Materials Project. Materials Data on ZnCuH3ClO3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1718469.

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                    The Materials Project. Materials Data on ZnCuH3ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718469

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                    The Materials Project. 2018.  
"Materials Data on ZnCuH3ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718469.  https://www.osti.gov/servlets/purl/1718469. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1718469,

  title        = {Materials Data on ZnCuH3ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuZnH3O3Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CuZnH3O3Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.90 Å. Zn2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing ZnClO5 octahedra. There are four shorter (2.12 Å) and one longer (2.20 Å) Zn–O bond lengths. The Zn–Cl bond length is 2.50 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. In the second O2- site, O2- is bonded to one Cu2+, two equivalent Zn2+, and one H1+ atom to form a mixture of distorted edge and corner-sharing OZn2CuH tetrahedra. Cl1- is bonded in a 1-coordinate geometry to two equivalent Cu2+ and one Zn2+ atom.},

  doi          = {10.17188/1718469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1718469

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