Materials Data on CuTe2Br by Materials Project

doi:10.17188/1205365

Title: Materials Data on CuTe2Br by Materials Project

Abstract

CuTe2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to two Te1- and two equivalent Br1- atoms to form corner-sharing CuTe2Br2 tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Cu–Te bond lengths. There are one shorter (2.48 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Te1-, and two equivalent Br1- atoms. There are one shorter (2.75 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.58 Å) and one longer (3.62 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-31036

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; CuTe2Br; Br-Cu-Te

OSTI Identifier:: 1205365

DOI:: https://doi.org/10.17188/1205365

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                    The Materials Project. Materials Data on CuTe2Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205365.

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                    The Materials Project. Materials Data on CuTe2Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1205365

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                    The Materials Project. 2020.  
"Materials Data on CuTe2Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1205365.  https://www.osti.gov/servlets/purl/1205365. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1205365,

  title        = {Materials Data on CuTe2Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTe2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to two Te1- and two equivalent Br1- atoms to form corner-sharing CuTe2Br2 tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Cu–Te bond lengths. There are one shorter (2.48 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Te1-, and two equivalent Br1- atoms. There are one shorter (2.75 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.58 Å) and one longer (3.62 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.},

  doi          = {10.17188/1205365},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)