Materials Data on MnInCuTe3 by Materials Project

doi:10.17188/1653063

Title: Materials Data on MnInCuTe3 by Materials Project

Abstract

MnCuInTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with five equivalent CuTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.73 Å) Mn–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.62 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent CuTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+, two equivalent Cu1+, and one In3+ atom to form corner-sharing TeMnInCu2 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mn2+, one Cu1+, and one In3+ atom to form corner-sharingmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1221781

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; MnInCuTe3; Cu-In-Mn-Te

OSTI Identifier:: 1653063

DOI:: https://doi.org/10.17188/1653063

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                    The Materials Project. Materials Data on MnInCuTe3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653063.

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                    The Materials Project. Materials Data on MnInCuTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653063

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                    The Materials Project. 2019.  
"Materials Data on MnInCuTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653063.  https://www.osti.gov/servlets/purl/1653063. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1653063,

  title        = {Materials Data on MnInCuTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnCuInTe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with five equivalent CuTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.73 Å) Mn–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent InTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.60–2.62 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra, corners with five equivalent MnTe4 tetrahedra, and corners with five equivalent CuTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+, two equivalent Cu1+, and one In3+ atom to form corner-sharing TeMnInCu2 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mn2+, one Cu1+, and one In3+ atom to form corner-sharing TeMn2InCu tetrahedra. In the third Te2- site, Te2- is bonded to one Mn2+, one Cu1+, and two equivalent In3+ atoms to form corner-sharing TeMnIn2Cu tetrahedra.},

  doi          = {10.17188/1653063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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)