Materials Data on Hf3(Cu2Si)2 by Materials Project

doi:10.17188/1191499

Title: Materials Data on Hf3(Cu2Si)2 by Materials Project

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Abstract

Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-15987

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cu-Hf-Si; Hf3(Cu2Si)2; crystal structure

OSTI Identifier:: 1191499

DOI:: https://doi.org/10.17188/1191499

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                    Materials Data on Hf3(Cu2Si)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191499.

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                    Materials Data on Hf3(Cu2Si)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191499

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                    2020.  
"Materials Data on Hf3(Cu2Si)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191499.  https://www.osti.gov/servlets/purl/1191499. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191499,

  title        = {Materials Data on Hf3(Cu2Si)2 by Materials Project},

  
  abstractNote = {Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.},

  doi          = {10.17188/1191499},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191499

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