Materials Data on Zr5CuBi3 by Materials Project

doi:10.17188/1726887

Title: Materials Data on Zr5CuBi3 by Materials Project

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Abstract

Zr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.74 Å. There are a spread of Zr–Bi bond distances ranging from 3.01–3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.96 Å. All Zr–Bi bond lengths are 3.12 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1188159

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; Zr5CuBi3; Bi-Cu-Zr

OSTI Identifier:: 1726887

DOI:: https://doi.org/10.17188/1726887

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                    The Materials Project. Materials Data on Zr5CuBi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726887.

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                    The Materials Project. Materials Data on Zr5CuBi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726887

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                    The Materials Project. 2020.  
"Materials Data on Zr5CuBi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726887.  https://www.osti.gov/servlets/purl/1726887. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1726887,

  title        = {Materials Data on Zr5CuBi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.74 Å. There are a spread of Zr–Bi bond distances ranging from 3.01–3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.96 Å. All Zr–Bi bond lengths are 3.12 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1726887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1726887

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