Materials Data on HfCu3 by Materials Project

Abstract

HfCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Cu atoms to form HfCu12 cuboctahedra that share corners with four equivalent HfCu12 cuboctahedra, corners with eight equivalent CuHf4Cu8 cuboctahedra, edges with eight equivalent HfCu12 cuboctahedra, faces with four equivalent HfCu12 cuboctahedra, and faces with six equivalent CuHf4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.83 Å) Hf–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Hf and eight equivalent Cu atoms to form CuHf4Cu8 cuboctahedra that share corners with four equivalent CuHf4Cu8 cuboctahedra, corners with eight equivalent HfCu12 cuboctahedra, edges with eight equivalent CuHf4Cu8 cuboctahedra, faces with four equivalent CuHf4Cu8 cuboctahedra, and faces with six equivalent HfCu12 cuboctahedra.