Materials Data on ZrIn3 by Materials Project

doi:10.17188/1746954

Title: Materials Data on ZrIn3 by Materials Project

Abstract

ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent ZrIn12 cuboctahedra, edges with four equivalent ZrIn12 cuboctahedra, edges with sixteen InZr4In8 cuboctahedra, faces with five equivalent ZrIn12 cuboctahedra, and faces with eight InZr4In8 cuboctahedra. There are a spread of Zr–In bond distances ranging from 3.10–3.34 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight In atoms. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded to four equivalent Zr and eight In atoms to form InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges withmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1078602

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; ZrIn3; In-Zr

OSTI Identifier:: 1746954

DOI:: https://doi.org/10.17188/1746954

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                    The Materials Project. Materials Data on ZrIn3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746954.

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                    The Materials Project. Materials Data on ZrIn3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746954

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                    The Materials Project. 2020.  
"Materials Data on ZrIn3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746954.  https://www.osti.gov/servlets/purl/1746954. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1746954,

  title        = {Materials Data on ZrIn3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve In atoms to form ZrIn12 cuboctahedra that share corners with eight equivalent ZrIn12 cuboctahedra, edges with four equivalent ZrIn12 cuboctahedra, edges with sixteen InZr4In8 cuboctahedra, faces with five equivalent ZrIn12 cuboctahedra, and faces with eight InZr4In8 cuboctahedra. There are a spread of Zr–In bond distances ranging from 3.10–3.34 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight In atoms. All In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Zr and eight In atoms to form distorted InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded to four equivalent Zr and eight In atoms to form InZr4In8 cuboctahedra that share corners with twelve InZr4In8 cuboctahedra, edges with eight equivalent ZrIn12 cuboctahedra, edges with eight equivalent InZr4In8 cuboctahedra, faces with four equivalent ZrIn12 cuboctahedra, and faces with ten InZr4In8 cuboctahedra. All In–In bond lengths are 3.10 Å.},

  doi          = {10.17188/1746954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)