Materials Data on Na3RuF6 by Materials Project

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

DOI:https://doi.org/10.17188/1714850· OSTI ID:1714850

Na3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent RuF6 octahedra. All Na–F bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.18 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Ru3+ 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: 1714850
• Report Number(s): mp-1114133
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Na-Ru
Na3RuF6
crystal structure