Materials Data on Hg3Bi by Materials Project

Abstract

Hg3Bi is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to eight Hg and four equivalent Bi atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent BiHg12 cuboctahedra, corners with fourteen HgHg8Bi4 cuboctahedra, edges with six equivalent BiHg12 cuboctahedra, edges with twelve HgHg8Bi4 cuboctahedra, faces with four equivalent BiHg12 cuboctahedra, and faces with sixteen HgHg8Bi4 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.34–3.40 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg–Bi bond lengths. In the second Hg site, Hg is bonded to eight Hg and four equivalent Bi atoms to form distorted HgHg8Bi4 cuboctahedra that share corners with four equivalent BiHg12 cuboctahedra, corners with fourteen HgHg8Bi4 cuboctahedra, edges with six equivalent BiHg12 cuboctahedra, edges with twelve HgHg8Bi4 cuboctahedra, faces with four equivalent BiHg12 cuboctahedra, and faces with sixteen HgHg8Bi4 cuboctahedra. Both Hg–Hg bond lengths are 3.37 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Hg–Bi bond lengths. Bi is bonded to twelve Hg atoms to form BiHg12 cuboctahedra that share corners with six equivalent BiHg12 cuboctahedra, corners with twelve HgHg8Bi4 cuboctahedra, edges with eighteen HgHg8Bi4 cuboctahedra, faces with eight equivalent BiHg12 cuboctahedra, and faces with twelve HgHg8Bi4 cuboctahedra.