Materials Data on Hf3Be by Materials Project

Abstract

BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Hf atoms to form BeHf12 cuboctahedra that share corners with four equivalent BeHf12 cuboctahedra, corners with eight equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.02 Å) Be–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Be and eight Hf atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.02 Å) Hf–Hf bond lengths. In the second Hf site, Hf is bonded to four equivalent Be and eight equivalent Hf atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent HfHf8Be4 cuboctahedra, corners with eight equivalent BeHf12 cuboctahedra, edges with twenty-four HfHf8Be4 cuboctahedra, faces with six equivalent BeHf12 cuboctahedra, and faces with twelve HfHf8Be4 cuboctahedra.