Materials Data on Hf2SbP by Materials Project

Abstract

Hf2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to three equivalent Sb and three equivalent P atoms to form a mixture of face, edge, and corner-sharing HfSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Hf–Sb bond lengths are 2.94 Å. All Hf–P bond lengths are 2.58 Å. Sb is bonded to six equivalent Hf atoms to form distorted SbHf6 pentagonal pyramids that share corners with six equivalent PHf6 octahedra, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P is bonded to six equivalent Hf atoms to form PHf6 octahedra that share corners with six equivalent SbHf6 pentagonal pyramids, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids.