Materials Data on Zr6BI12 by Materials Project

Dataset · Mon Jul 20 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291636· OSTI ID:1291636

The Materials Project

Zr6BI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr+2.50+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.33 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.57 Å. B3- is bonded in an octahedral geometry to six equivalent Zr+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Zr+2.50+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ 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: 1291636
• Report Number(s): mp-760421
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr6BI12
B-I-Zr