Materials Data on Ce2Mn(SeO)2 by Materials Project

doi:10.17188/1679121

Title: Materials Data on Ce2Mn(SeO)2 by Materials Project

Abstract

(CeO)2MnSe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CeO sheet oriented in the (0, 0, 1) direction and one MnSe2 sheet oriented in the (0, 0, 1) direction. In the CeO sheet, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the MnSe2 sheet, Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.61 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1226784

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; Ce2Mn(SeO)2; Ce-Mn-O-Se

OSTI Identifier:: 1679121

DOI:: 10.17188/1679121

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                    The Materials Project. Materials Data on Ce2Mn(SeO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679121.

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                    The Materials Project. Materials Data on Ce2Mn(SeO)2 by Materials Project.  United States.  doi:10.17188/1679121.

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                    The Materials Project. 2020.  
"Materials Data on Ce2Mn(SeO)2 by Materials Project".  United States.  doi:10.17188/1679121.  https://www.osti.gov/servlets/purl/1679121. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1679121,

  title        = {Materials Data on Ce2Mn(SeO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CeO)2MnSe2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CeO sheet oriented in the (0, 0, 1) direction and one MnSe2 sheet oriented in the (0, 0, 1) direction. In the CeO sheet, Ce3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ce–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the MnSe2 sheet, Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.61 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ atoms.},

  doi          = {10.17188/1679121},

  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)
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