Materials Data on ZnCuTeCl2O3 by Materials Project

doi:10.17188/1283618

Title: Materials Data on ZnCuTeCl2O3 by Materials Project

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Abstract

CuZn(TeO3)Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two CuZn(TeO3)Cl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. Zn2+ is bonded in a distorted trigonal pyramidal geometry to two O2- and two Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Zn–O bond lengths. Both Zn–Cl bond lengths are 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-680388

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; ZnCuTeCl2O3; Cl-Cu-O-Te-Zn

OSTI Identifier:: 1283618

DOI:: https://doi.org/10.17188/1283618

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                    The Materials Project. Materials Data on ZnCuTeCl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283618.

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                    The Materials Project. Materials Data on ZnCuTeCl2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283618

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                    The Materials Project. 2020.  
"Materials Data on ZnCuTeCl2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283618.  https://www.osti.gov/servlets/purl/1283618. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1283618,

  title        = {Materials Data on ZnCuTeCl2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuZn(TeO3)Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two CuZn(TeO3)Cl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. Zn2+ is bonded in a distorted trigonal pyramidal geometry to two O2- and two Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Zn–O bond lengths. Both Zn–Cl bond lengths are 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom.},

  doi          = {10.17188/1283618},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1283618

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