Materials Data on V3Zn2N by Materials Project

doi:10.17188/1746791

Title: Materials Data on V3Zn2N by Materials Project

Abstract

V3Zn2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. V is bonded in a bent 150 degrees geometry to six equivalent Zn and two equivalent N atoms. There are a spread of V–Zn bond distances ranging from 2.71–2.83 Å. Both V–N bond lengths are 2.04 Å. Zn is bonded to nine equivalent V and three equivalent Zn atoms to form ZnV9Zn3 cuboctahedra that share corners with fifteen equivalent ZnV9Zn3 cuboctahedra, edges with three equivalent NV6 octahedra, faces with ten equivalent ZnV9Zn3 cuboctahedra, and faces with four equivalent NV6 octahedra. All Zn–Zn bond lengths are 2.43 Å. N is bonded to six equivalent V atoms to form distorted NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent ZnV9Zn3 cuboctahedra, and faces with eight equivalent ZnV9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°.

Publication Date:: 2020-05-03

Other Number(s):: mp-1191068

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; V3Zn2N; N-V-Zn

OSTI Identifier:: 1746791

DOI:: https://doi.org/10.17188/1746791

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                    The Materials Project. Materials Data on V3Zn2N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746791.

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                    The Materials Project. Materials Data on V3Zn2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1746791

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                    The Materials Project. 2020.  
"Materials Data on V3Zn2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1746791.  https://www.osti.gov/servlets/purl/1746791. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1746791,

  title        = {Materials Data on V3Zn2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V3Zn2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. V is bonded in a bent 150 degrees geometry to six equivalent Zn and two equivalent N atoms. There are a spread of V–Zn bond distances ranging from 2.71–2.83 Å. Both V–N bond lengths are 2.04 Å. Zn is bonded to nine equivalent V and three equivalent Zn atoms to form ZnV9Zn3 cuboctahedra that share corners with fifteen equivalent ZnV9Zn3 cuboctahedra, edges with three equivalent NV6 octahedra, faces with ten equivalent ZnV9Zn3 cuboctahedra, and faces with four equivalent NV6 octahedra. All Zn–Zn bond lengths are 2.43 Å. N is bonded to six equivalent V atoms to form distorted NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent ZnV9Zn3 cuboctahedra, and faces with eight equivalent ZnV9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°.},

  doi          = {10.17188/1746791},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746791

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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)