Materials Data on HfZrNb2 by Materials Project

doi:10.17188/1740901

Title: Materials Data on HfZrNb2 by Materials Project

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Abstract

HfZrNb2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one HfZrNb2 sheet oriented in the (0, 0, 1) direction. Hf is bonded in a 8-coordinate geometry to two equivalent Nb atoms. Both Hf–Nb bond lengths are 2.90 Å. Zr is bonded in a 8-coordinate geometry to four equivalent Nb atoms. There are two shorter (2.94 Å) and two longer (3.48 Å) Zr–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to four equivalent Zr and ten Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.36 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Hf and four equivalent Nb atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1224216

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; HfZrNb2; Hf-Nb-Zr

OSTI Identifier:: 1740901

DOI:: https://doi.org/10.17188/1740901

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                    The Materials Project. Materials Data on HfZrNb2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740901.

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                    The Materials Project. Materials Data on HfZrNb2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740901

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                    The Materials Project. 2020.  
"Materials Data on HfZrNb2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740901.  https://www.osti.gov/servlets/purl/1740901. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740901,

  title        = {Materials Data on HfZrNb2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfZrNb2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one HfZrNb2 sheet oriented in the (0, 0, 1) direction. Hf is bonded in a 8-coordinate geometry to two equivalent Nb atoms. Both Hf–Nb bond lengths are 2.90 Å. Zr is bonded in a 8-coordinate geometry to four equivalent Nb atoms. There are two shorter (2.94 Å) and two longer (3.48 Å) Zr–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to four equivalent Zr and ten Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.36 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Hf and four equivalent Nb atoms.},

  doi          = {10.17188/1740901},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740901

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