Materials Data on NaC4N3 by Materials Project

doi:10.17188/1276597

Title: Materials Data on NaC4N3 by Materials Project

Abstract

Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+more » atom.« less

Publication Date:: 2020-07-15

Other Number(s):: mp-574822

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; NaC4N3; C-N-Na

OSTI Identifier:: 1276597

DOI:: 10.17188/1276597

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                    The Materials Project. Materials Data on NaC4N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276597.

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                    The Materials Project. Materials Data on NaC4N3 by Materials Project.  United States.  doi:10.17188/1276597.

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                    The Materials Project. 2020.  
"Materials Data on NaC4N3 by Materials Project".  United States.  doi:10.17188/1276597.  https://www.osti.gov/servlets/purl/1276597. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276597,

  title        = {Materials Data on NaC4N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(CN)3C crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methane molecules and one Na(CN)3 ribbon oriented in the (1, 0, 0) direction. In the Na(CN)3 ribbon, Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.41–2.69 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Na1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C2+ atom.},

  doi          = {10.17188/1276597},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)