Materials Data on Ba5(Sn3Bi2)3 by Materials Project
Ba5(Sn3Bi2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to three equivalent Sn and nine equivalent Bi atoms to form BaSn3Bi9 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. All Ba–Sn bond lengths are 3.62 Å. There are three shorter (3.72 Å) and six longer (3.73 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. There are three shorter (3.60 Å) and six longer (3.75 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.69 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn3Bi9 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.76 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.08 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. Both Sn–Sn bond lengths are 3.10 Å. Both Sn–Bi bond lengths are 3.42 Å. Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.