Materials Data on TiZnN2 by Materials Project

doi:10.17188/1340058

Title: Materials Data on TiZnN2 by Materials Project

Abstract

TiZnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four equivalent TiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Ti–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent TiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-1016108

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; TiZnN2; N-Ti-Zn

OSTI Identifier:: 1340058

DOI:: 10.17188/1340058

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                    The Materials Project. Materials Data on TiZnN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1340058.

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                    The Materials Project. Materials Data on TiZnN2 by Materials Project.  United States.  doi:10.17188/1340058.

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                    The Materials Project. 2020.  
"Materials Data on TiZnN2 by Materials Project".  United States.  doi:10.17188/1340058.  https://www.osti.gov/servlets/purl/1340058. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1340058,

  title        = {Materials Data on TiZnN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiZnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four equivalent TiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Ti–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent TiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.},

  doi          = {10.17188/1340058},

  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)