Materials Data on Pb(C2N3)2 by Materials Project

doi:10.17188/1281649

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

Abstract

Pb(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pb–N bond distances ranging from 2.69–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bondmore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-29

Other Number(s):: mp-669517

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

OSTI Identifier:: 1281649

DOI:: 10.17188/1281649

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Pb(C2N3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281649.

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                    Persson, Kristin, & Project, Materials. Materials Data on Pb(C2N3)2 by Materials Project.  United States.  doi:10.17188/1281649.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Pb(C2N3)2 by Materials Project".  United States.  doi:10.17188/1281649.  https://www.osti.gov/servlets/purl/1281649. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281649,

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

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {Pb(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pb–N bond distances ranging from 2.69–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.28 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one Pb2+ and two C4+ atoms.},

  doi          = {10.17188/1281649},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Persson, Kristin

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)