Materials Data on UCuBi2 by Materials Project

Abstract

UCuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded to four equivalent Cu and eight Bi atoms to form a mixture of distorted corner, edge, and face-sharing UCu4Bi8 cuboctahedra. All U–Cu bond lengths are 3.09 Å. There are four shorter (3.26 Å) and four longer (3.42 Å) U–Bi bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.83 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.23 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Cu atoms.