Materials Data on PaBi3 by Materials Project

Abstract

PaBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Bi atoms to form PaBi12 cuboctahedra that share corners with four equivalent PaBi12 cuboctahedra, edges with eight equivalent PaBi12 cuboctahedra, edges with sixteen equivalent BiPa4Bi8 cuboctahedra, faces with four equivalent PaBi12 cuboctahedra, and faces with eight equivalent BiPa4Bi8 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.59 Å) Pa–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Pa and eight Bi atoms to form distorted BiPa4Bi8 cuboctahedra that share corners with twelve equivalent BiPa4Bi8 cuboctahedra, edges with eight equivalent PaBi12 cuboctahedra, edges with eight equivalent BiPa4Bi8 cuboctahedra, faces with four equivalent PaBi12 cuboctahedra, and faces with ten equivalent BiPa4Bi8 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.59 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pa and eight equivalent Bi atoms.