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DOE OSTI · 1312711

Materials Data on Zr2NiAs2 by Materials Project

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Abstract

Zr2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.71 Å) and three longer (2.92 Å) Zr–As bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.28 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded to six equivalent Zr2+ atoms to form edge-sharing AsZr6 octahedra.

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36 MATERIALS SCIENCEAs-Ni-Zrcrystal structureZr2NiAs2

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2020-07-16. Materials Data on Zr2NiAs2 by Materials Project. https://doi.org/10.17188/1312711

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