Materials Data on Ba4(Sn3Bi)3 by Materials Project
Ba4(Sn3Bi)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 nine Sn and three equivalent Bi atoms to form a mixture of distorted face and corner-sharing BaSn9Bi3 cuboctahedra. There are three shorter (3.63 Å) and six longer (3.70 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.73 Å. In the second Ba site, Ba is bonded to six equivalent Sn and six equivalent Bi atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent BaSn6Bi6 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. All Ba–Sn bond lengths are 3.77 Å. All Ba–Bi bond lengths are 3.68 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 BaSn9Bi3 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.77 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, four Sn, and two equivalent Bi atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.47 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. Bi is bonded in a 4-coordinate geometry to four Ba and four equivalent Sn atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1651659
- Report Number(s):
- mp-1214568
- Country of Publication:
- United States
- Language:
- English
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