Materials Data on LuZrF7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1699320· OSTI ID:1699320

LuZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.13–2.32 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Lu3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Lu3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Lu3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ 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: 1699320
• Report Number(s): mp-1210678
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Lu-Zr
LuZrF7
crystal structure