Materials Data on Zr5GaSn3 by Materials Project

doi:10.17188/1205506

Title: Materials Data on Zr5GaSn3 by Materials Project

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Abstract

Zr5GaSn3 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 Ga and five equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrGa2Sn5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:: The Materials Project

Publication Date:: Thu Jun 06 00:00:00 EDT 2019

Other Number(s):: mp-31207

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; Zr5GaSn3; Ga-Sn-Zr

OSTI Identifier:: 1205506

DOI:: https://doi.org/10.17188/1205506

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                    The Materials Project. Materials Data on Zr5GaSn3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1205506.

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                    The Materials Project. Materials Data on Zr5GaSn3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205506

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                    The Materials Project. 2019.  
"Materials Data on Zr5GaSn3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205506.  https://www.osti.gov/servlets/purl/1205506. Pub date:Thu Jun 06 00:00:00 EDT 2019

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@article{osti_1205506,

  title        = {Materials Data on Zr5GaSn3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5GaSn3 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 Ga and five equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrGa2Sn5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1205506},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 06 00:00:00 EDT 2019},

  month        = {Thu Jun 06 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1205506

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