Materials Data on Zr5Ga4 by Materials Project

doi:10.17188/1738037

Title: Materials Data on Zr5Ga4 by Materials Project

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Abstract

Ga4Zr5 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 Ga atoms. Both Zr–Zr bond lengths are 2.88 Å. All Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Zr atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1188336

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; Zr5Ga4; Ga-Zr

OSTI Identifier:: 1738037

DOI:: https://doi.org/10.17188/1738037

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                    The Materials Project. Materials Data on Zr5Ga4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738037.

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                    The Materials Project. Materials Data on Zr5Ga4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738037

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                    The Materials Project. 2020.  
"Materials Data on Zr5Ga4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738037.  https://www.osti.gov/servlets/purl/1738037. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738037,

  title        = {Materials Data on Zr5Ga4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ga4Zr5 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 Ga atoms. Both Zr–Zr bond lengths are 2.88 Å. All Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Zr atoms to form distorted face-sharing GaZr6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Zr atoms.},

  doi          = {10.17188/1738037},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738037

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