Materials Data on LaZrF7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678149· OSTI ID:1678149

LaZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.31–2.50 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Zr–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr4+ atom.

• 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: 1678149
• Report Number(s): mp-1211385
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-La-Zr
LaZrF7
crystal structure