Materials Data on Zr3Bi by Materials Project

Abstract

Zr3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.11–3.25 Å. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. Bi is bonded to twelve Zr atoms to form BiZr12 cuboctahedra that share corners with six equivalent BiZr12 cuboctahedra, corners with twelve ZrZr8Bi4 cuboctahedra, edges with eighteen ZrZr8Bi4 cuboctahedra, faces with eight equivalent BiZr12 cuboctahedra, and faces with twelve ZrZr8Bi4 cuboctahedra.