Materials Data on HfBi3 by Materials Project

Abstract

HfBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Bi atoms to form HfBi12 cuboctahedra that share corners with four equivalent HfBi12 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with sixteen equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with eight equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.51 Å) Hf–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Hf and eight Bi atoms to form distorted BiHf4Bi8 cuboctahedra that share corners with twelve equivalent BiHf4Bi8 cuboctahedra, edges with eight equivalent HfBi12 cuboctahedra, edges with eight equivalent BiHf4Bi8 cuboctahedra, faces with four equivalent HfBi12 cuboctahedra, and faces with ten equivalent BiHf4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.51 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Bi atoms.