Materials Data on HfAs2 by Materials Project

doi:10.17188/1204133

Title: Materials Data on HfAs2 by Materials Project

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Abstract

HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29646

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; HfAs2; As-Hf

OSTI Identifier:: 1204133

DOI:: https://doi.org/10.17188/1204133

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                    The Materials Project. Materials Data on HfAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204133.

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                    The Materials Project. Materials Data on HfAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204133

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                    The Materials Project. 2020.  
"Materials Data on HfAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204133.  https://www.osti.gov/servlets/purl/1204133. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204133,

  title        = {Materials Data on HfAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfAs2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.97 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four As2- atoms. There are two shorter (2.60 Å) and two longer (2.92 Å) As–As bond lengths. In the second As2- site, As2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent As2- atoms.},

  doi          = {10.17188/1204133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1204133

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