Materials Data on Cr2CuTe4 by Materials Project

doi:10.17188/1198833

Title: Materials Data on Cr2CuTe4 by Materials Project

Abstract

CuCr2Te4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six equivalent CrTe6 octahedra. All Cr–Te bond lengths are 2.72 Å. Cu2+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with twelve equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Te bond lengths are 2.56 Å. Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

Publication Date:: 2020-08-03

Other Number(s):: mp-22625

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; Cr2CuTe4; Cr-Cu-Te

OSTI Identifier:: 1198833

DOI:: 10.17188/1198833

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                    The Materials Project. Materials Data on Cr2CuTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198833.

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                    The Materials Project. Materials Data on Cr2CuTe4 by Materials Project.  United States.  doi:10.17188/1198833.

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                    The Materials Project. 2020.  
"Materials Data on Cr2CuTe4 by Materials Project".  United States.  doi:10.17188/1198833.  https://www.osti.gov/servlets/purl/1198833. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1198833,

  title        = {Materials Data on Cr2CuTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuCr2Te4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six equivalent CrTe6 octahedra. All Cr–Te bond lengths are 2.72 Å. Cu2+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with twelve equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Te bond lengths are 2.56 Å. Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.},

  doi          = {10.17188/1198833},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: 10.17188/1198833

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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)