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DOE OSTI · 1317052

Materials Data on HfP by Materials Project

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Abstract

HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.

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36 MATERIALS SCIENCEcrystal structureHf-PHfP

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2020-07-16. Materials Data on HfP by Materials Project. https://doi.org/10.17188/1317052

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