Materials Data on RbAlNiF6 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747392· OSTI ID:1747392

RbNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.33 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There is four shorter (1.81 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one Al3+ 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: 1747392
• Report Number(s): mp-1219582
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-F-Ni-Rb
RbAlNiF6
crystal structure