Materials Data on LaGaBi2 by Materials Project

Abstract

LaGaBi2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to two equivalent Ga and eight Bi atoms. Both La–Ga bond lengths are 3.46 Å. There are two shorter (3.39 Å) and six longer (3.49 Å) La–Bi bond lengths. Ga is bonded in a 8-coordinate geometry to two equivalent La, two equivalent Ga, and four Bi atoms. Both Ga–Ga bond lengths are 2.49 Å. There are two shorter (2.97 Å) and two longer (3.34 Å) Ga–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La, two equivalent Ga, and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.27 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. In the third Bi site, Bi is bonded to six equivalent La atoms to form distorted face-sharing BiLa6 pentagonal pyramids. In the fourth Bi site, Bi is bonded to twelve equivalent Ga atoms to form face-sharing BiGa12 cuboctahedra.