Materials Data on BaCuBi by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205459· OSTI ID:1205459

The Materials Project

BaCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Cu and six equivalent Bi atoms to form a mixture of face and edge-sharing BaCu6Bi6 cuboctahedra. All Ba–Cu bond lengths are 3.66 Å. All Ba–Bi bond lengths are 3.66 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Bi atoms. All Cu–Bi bond lengths are 2.75 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Cu atoms.

• 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: 1205459
• Report Number(s): mp-31145
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaCuBi
Ba-Bi-Cu