Materials Data on Zn2CuC2NCl6 by Materials Project

doi:10.17188/1743792

Title: Materials Data on Zn2CuC2NCl6 by Materials Project

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Abstract

CuZn2Cl6C2N crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional and consists of four ch3nc molecules and one CuZn2Cl6 framework. In the CuZn2Cl6 framework, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with four equivalent ZnCl4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.31 Å) Cu–Cl bond lengths. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1178803

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; Zn2CuC2NCl6; C-Cl-Cu-N-Zn

OSTI Identifier:: 1743792

DOI:: https://doi.org/10.17188/1743792

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                    The Materials Project. Materials Data on Zn2CuC2NCl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743792.

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                    The Materials Project. Materials Data on Zn2CuC2NCl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743792

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                    The Materials Project. 2020.  
"Materials Data on Zn2CuC2NCl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743792.  https://www.osti.gov/servlets/purl/1743792. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743792,

  title        = {Materials Data on Zn2CuC2NCl6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuZn2Cl6C2N crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional and consists of four ch3nc molecules and one CuZn2Cl6 framework. In the CuZn2Cl6 framework, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with four equivalent ZnCl4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.31 Å) Cu–Cl bond lengths. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Zn–Cl bond distances ranging from 2.29–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.},

  doi          = {10.17188/1743792},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743792

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