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DOE OSTI · 1192188

Materials Data on ZrAs by Materials Project

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Abstract

ZrAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.68 Å) and three longer (2.82 Å) Zr–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner and edge-sharing AsZr6 octahedra. In the second As3- site, As3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing AsZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°.

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36 MATERIALS SCIENCEAs-Zrcrystal structureZrAs

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2020-07-15. Materials Data on ZrAs by Materials Project. https://doi.org/10.17188/1192188

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