Materials Data on Zr2(CuSb)3 by Materials Project

doi:10.17188/1677928

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

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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.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215759

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

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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