Materials Data on Cu2Te2Cl2O5 by Materials Project

doi:10.17188/1276829

Title: Materials Data on Cu2Te2Cl2O5 by Materials Project

Abstract

Cu2Te2O5Cl2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.65 Å. The Cu–Cl bond length is 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.

Publication Date:: 2020-07-18

Other Number(s):: mp-581276

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cu2Te2Cl2O5; Cl-Cu-O-Te

OSTI Identifier:: 1276829

DOI:: https://doi.org/10.17188/1276829

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                    The Materials Project. Materials Data on Cu2Te2Cl2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276829.

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                    The Materials Project. Materials Data on Cu2Te2Cl2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276829

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                    The Materials Project. 2020.  
"Materials Data on Cu2Te2Cl2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276829.  https://www.osti.gov/servlets/purl/1276829. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1276829,

  title        = {Materials Data on Cu2Te2Cl2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2Te2O5Cl2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.65 Å. The Cu–Cl bond length is 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.},

  doi          = {10.17188/1276829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276829

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)