Materials Data on BaBiAu by Materials Project
BaAuBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to six equivalent Au and five equivalent Bi atoms. All Ba–Au bond lengths are 3.75 Å. There are three shorter (3.32 Å) and two longer (3.50 Å) Ba–Bi bond lengths. Au is bonded to six equivalent Ba atoms to form distorted AuBa6 octahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent BiBa5 trigonal bipyramids, edges with six equivalent AuBa6 octahedra, faces with two equivalent AuBa6 octahedra, and faces with six equivalent BiBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. Bi is bonded to five equivalent Ba atoms to form BiBa5 trigonal bipyramids that share corners with twelve equivalent AuBa6 octahedra, corners with eight equivalent BiBa5 trigonal bipyramids, edges with six equivalent BiBa5 trigonal bipyramids, and faces with six equivalent AuBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1205454
- Report Number(s):
- mp-31140
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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