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DOE OSTI · 1740901

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.

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36 MATERIALS SCIENCEcrystal structureHf-Nb-ZrHfZrNb2

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2020-05-02. Materials Data on HfZrNb2 by Materials Project. https://doi.org/10.17188/1740901

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