Materials Data on HfAs by Materials Project

doi:10.17188/1317054

Title: Materials Data on HfAs by Materials Project

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Abstract

HfAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six As atoms to form a mixture of face, edge, and corner-sharing HfAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.65 Å) and three longer (2.78 Å) Hf–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing AsHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second As site, As is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing AsHf6 octahedra.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-9954

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; HfAs; As-Hf

OSTI Identifier:: 1317054

DOI:: https://doi.org/10.17188/1317054

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                    The Materials Project. Materials Data on HfAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317054.

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                    The Materials Project. Materials Data on HfAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1317054

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                    The Materials Project. 2020.  
"Materials Data on HfAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1317054.  https://www.osti.gov/servlets/purl/1317054. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1317054,

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

  author       = {The Materials Project},

  abstractNote = {HfAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six As atoms to form a mixture of face, edge, and corner-sharing HfAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.65 Å) and three longer (2.78 Å) Hf–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing AsHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second As site, As is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing AsHf6 octahedra.},

  doi          = {10.17188/1317054},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317054

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