Materials Data on Ca5Bi3 by Materials Project

Abstract

Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.