Materials Data on HfBi2 by Materials Project

Abstract

HfBi2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.08–3.27 Å. In the second Hf site, Hf is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.06–3.19 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Hf and three Bi atoms. There are one shorter (3.12 Å) and two longer (3.25 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Hf atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Hf and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.