DOE OSTI2020
LiYbBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to five Yb and four Bi atoms. There are a spread of Li–Yb bond distances ranging from 3.16–3.60 Å. There are a spread of Li–Bi bond distances ranging from 2.81–3.19 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Yb and four Bi atoms. There are three shorter (3.31 Å) and three longer (3.61 Å) Li–Yb bond lengths. There are three shorter (2.83 Å) and one longer (3.01 Å) Li–Bi bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to six Li and six Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.27–3.53 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Bi atoms. There are three shorter (3.26 Å) and three longer (3.52 Å) Yb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Li and six Yb atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to four Li and six equivalent Yb atoms.