Materials Data on Zr5AgSb3 by Materials Project

doi:10.17188/1676795

Title: Materials Data on Zr5AgSb3 by Materials Project

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Abstract

Zr5AgSb3 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 in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ag and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrAg2Sb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.88 Å. There are three shorter (2.98 Å) and two longer (3.06 Å) Zr–Sb bond lengths. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190110

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; Zr5AgSb3; Ag-Sb-Zr

OSTI Identifier:: 1676795

DOI:: https://doi.org/10.17188/1676795

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                    The Materials Project. Materials Data on Zr5AgSb3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676795.

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                    The Materials Project. Materials Data on Zr5AgSb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676795

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                    The Materials Project. 2019.  
"Materials Data on Zr5AgSb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676795.  https://www.osti.gov/servlets/purl/1676795. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1676795,

  title        = {Materials Data on Zr5AgSb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5AgSb3 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 in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ag and five equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing ZrAg2Sb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.88 Å. There are three shorter (2.98 Å) and two longer (3.06 Å) Zr–Sb bond lengths. Ag is bonded to six equivalent Zr atoms to form distorted face-sharing AgZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1676795},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676795

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