Materials Data on ZnAs2 by Materials Project

doi:10.17188/1287626

Title: Materials Data on ZnAs2 by Materials Project

Abstract

ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. Inmore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-7262

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; ZnAs2; As-Zn

OSTI Identifier:: 1287626

DOI:: 10.17188/1287626

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                    The Materials Project. Materials Data on ZnAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287626.

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                    The Materials Project. Materials Data on ZnAs2 by Materials Project.  United States.  doi:10.17188/1287626.

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                    The Materials Project. 2020.  
"Materials Data on ZnAs2 by Materials Project".  United States.  doi:10.17188/1287626.  https://www.osti.gov/servlets/purl/1287626. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1287626,

  title        = {Materials Data on ZnAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. In the fourth As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra.},

  doi          = {10.17188/1287626},

  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)