Materials Data on LiLaBi2 by Materials Project

Abstract

LaLiBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing LiBi4 tetrahedra. All Li–Bi bond lengths are 2.90 Å. La is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.40 Å) and four longer (3.51 Å) La–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent La 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 3.22 Å.