Materials Data on LaBi2Au by Materials Project

Abstract

LaAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded to four equivalent Au and eight Bi atoms to form a mixture of corner, edge, and face-sharing LaBi8Au4 cuboctahedra. All La–Au bond lengths are 3.35 Å. There are four shorter (3.38 Å) and four longer (3.60 Å) La–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Bi atoms. All Au–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.35 Å.