Materials Data on Zr3BiF15 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715872· OSTI ID:1715872

BiZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.40 Å. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.38 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ 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: 1715872
• Report Number(s): mp-1215756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-F-Zr
Zr3BiF15
crystal structure