Materials Data on InFe2CuSe4 by Materials Project

doi:10.17188/1198822

Title: Materials Data on InFe2CuSe4 by Materials Project

Abstract

CuFe2InSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In1+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to two equivalent Fe3+, one Cu1+, and one In1+ atom to form corner-sharing SeInFe2Cu tetrahedra.

Publication Date:: 2020-07-15

Other Number(s):: mp-22611

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; InFe2CuSe4; Cu-Fe-In-Se

OSTI Identifier:: 1198822

DOI:: 10.17188/1198822

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                    The Materials Project. Materials Data on InFe2CuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198822.

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                    The Materials Project. Materials Data on InFe2CuSe4 by Materials Project.  United States.  doi:10.17188/1198822.

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                    The Materials Project. 2020.  
"Materials Data on InFe2CuSe4 by Materials Project".  United States.  doi:10.17188/1198822.  https://www.osti.gov/servlets/purl/1198822. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1198822,

  title        = {Materials Data on InFe2CuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuFe2InSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In1+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent FeSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to two equivalent Fe3+, one Cu1+, and one In1+ atom to form corner-sharing SeInFe2Cu tetrahedra.},

  doi          = {10.17188/1198822},

  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)