Materials Data on Zr3Bi5 by Materials Project

Abstract

Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.99–3.28 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.07 Å) and four longer (3.16 Å) Zr–Bi bond lengths. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.92–3.48 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (2.97 Å) and two longer (3.29 Å) Zr–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr atoms.