Materials Data on Hf5GaSn3 by Materials Project

doi:10.17188/1688141

Title: Materials Data on Hf5GaSn3 by Materials Project

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Abstract

Hf5GaSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Ga and five equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing HfGa2Sn5 pentagonal bipyramids. Both Hf–Ga bond lengths are 2.74 Å. There are three shorter (2.98 Å) and two longer (3.10 Å) Hf–Sn bond lengths. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Sn atoms. Both Hf–Hf bond lengths are 2.91 Å. All Hf–Sn bond lengths are 3.05 Å. Ga is bonded to six equivalent Hf atoms to form distorted face-sharing GaHf6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Hf atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-1189978

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; Hf5GaSn3; Ga-Hf-Sn

OSTI Identifier:: 1688141

DOI:: https://doi.org/10.17188/1688141

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                    The Materials Project. Materials Data on Hf5GaSn3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688141.

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                    The Materials Project. Materials Data on Hf5GaSn3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688141

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                    The Materials Project. 2020.  
"Materials Data on Hf5GaSn3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688141.  https://www.osti.gov/servlets/purl/1688141. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688141,

  title        = {Materials Data on Hf5GaSn3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf5GaSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Ga and five equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing HfGa2Sn5 pentagonal bipyramids. Both Hf–Ga bond lengths are 2.74 Å. There are three shorter (2.98 Å) and two longer (3.10 Å) Hf–Sn bond lengths. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Sn atoms. Both Hf–Hf bond lengths are 2.91 Å. All Hf–Sn bond lengths are 3.05 Å. Ga is bonded to six equivalent Hf atoms to form distorted face-sharing GaHf6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Hf atoms.},

  doi          = {10.17188/1688141},

  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/10.17188/1688141

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