Materials Data on RbCoNiF6 by Materials Project

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

DOI:https://doi.org/10.17188/1675821· OSTI ID:1675821

RbCoNiF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Rb–F bond distances ranging from 2.97–3.17 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.90 Å) and two longer (1.98 Å) Co–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ 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 Co3+, and one Ni2+ 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: 1675821
• Report Number(s): mp-1219591
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-F-Ni-Rb
RbCoNiF6
crystal structure