Materials Data on MnZn(GaSe2)4 by Materials Project

doi:10.17188/1727208

Title: Materials Data on MnZn(GaSe2)4 by Materials Project

Abstract

MnZn(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the firstmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1221562

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; MnZn(GaSe2)4; Ga-Mn-Se-Zn

OSTI Identifier:: 1727208

DOI:: https://doi.org/10.17188/1727208

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                    The Materials Project. Materials Data on MnZn(GaSe2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727208.

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                    The Materials Project. Materials Data on MnZn(GaSe2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727208

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                    The Materials Project. 2020.  
"Materials Data on MnZn(GaSe2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727208.  https://www.osti.gov/servlets/purl/1727208. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1727208,

  title        = {Materials Data on MnZn(GaSe2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnZn(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms.},

  doi          = {10.17188/1727208},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)