Materials Data on In4Bi3Pb by Materials Project

Abstract

In4PbBi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. In is bonded in a 5-coordinate geometry to three equivalent In and five Bi atoms. There are one shorter (3.32 Å) and two longer (3.45 Å) In–In bond lengths. There are a spread of In–Bi bond distances ranging from 3.34–3.42 Å. Pb is bonded to six Bi atoms to form corner-sharing PbBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are four shorter (3.28 Å) and two longer (3.43 Å) Pb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight equivalent In and two equivalent Pb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent In, two equivalent Pb, and one Bi atom. The Bi–Bi bond length is 3.30 Å.