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DOE OSTI · 1717688

Materials Data on PrNiAs by Materials Project

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Abstract

PrNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing PrNi6As6 cuboctahedra. All Pr–Ni bond lengths are 3.14 Å. All Pr–As bond lengths are 3.15 Å. In the second Pr site, Pr is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing PrNi6As6 cuboctahedra. All Pr–Ni bond lengths are 3.16 Å. All Pr–As bond lengths are 3.14 Å. Ni is bonded in a 3-coordinate geometry to six Pr and three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. As is bonded in a 3-coordinate geometry to six Pr and three equivalent Ni atoms.

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36 MATERIALS SCIENCEAs-Ni-Prcrystal structurePrNiAs

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2020-05-02. Materials Data on PrNiAs by Materials Project. https://doi.org/10.17188/1717688

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