Materials Data on Zr2(CuSb)3 by Materials Project

doi:10.17188/1677928

Title: Materials Data on Zr2(CuSb)3 by Materials Project

Abstract

Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-1215759

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; Zr2(CuSb)3; Cu-Sb-Zr

OSTI Identifier:: 1677928

DOI:: https://doi.org/10.17188/1677928

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                    The Materials Project. Materials Data on Zr2(CuSb)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677928.

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                    The Materials Project. Materials Data on Zr2(CuSb)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677928

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                    The Materials Project. 2020.  
"Materials Data on Zr2(CuSb)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677928.  https://www.osti.gov/servlets/purl/1677928. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677928,

  title        = {Materials Data on Zr2(CuSb)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.},

  doi          = {10.17188/1677928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677928

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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)