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DOE OSTI · 1711315

Materials Data on Zr2NiP2 by Materials Project

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Abstract

Zr2NiP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.61 Å) and three longer (2.86 Å) Zr–P bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.18 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second P3- site, P3- is bonded to six equivalent Zr2+ atoms to form edge-sharing PZr6 octahedra.

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36 MATERIALS SCIENCEcrystal structureNi-P-ZrZr2NiP2

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2020-05-02. Materials Data on Zr2NiP2 by Materials Project. https://doi.org/10.17188/1711315

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