Materials Data on Mn(C2N3)2 by Materials Project

doi:10.17188/1276809

Title: Materials Data on Mn(C2N3)2 by Materials Project

Abstract

Mn(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.16 Å) and two longer (2.39 Å) Mn–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C4+ atoms.

Publication Date:: 2017-07-21

Other Number(s):: mp-581026

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; Mn(C2N3)2; C-Mn-N

OSTI Identifier:: 1276809

DOI:: https://doi.org/10.17188/1276809

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                    The Materials Project. Materials Data on Mn(C2N3)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1276809.

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                    The Materials Project. Materials Data on Mn(C2N3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276809

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                    The Materials Project. 2017.  
"Materials Data on Mn(C2N3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276809.  https://www.osti.gov/servlets/purl/1276809. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1276809,

  title        = {Materials Data on Mn(C2N3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.16 Å) and two longer (2.39 Å) Mn–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent C4+ atoms.},

  doi          = {10.17188/1276809},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276809

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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)