Materials Data on Cs2NaAlF6 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1281187· OSTI ID:1281187

Cs2NaAlF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent NaF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.19–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 pentagonal pyramids, faces with seven CsF12 cuboctahedra, faces with four AlF6 octahedra, and faces with three equivalent NaF6 pentagonal pyramids. There are a spread of Cs–F bond distances ranging from 3.12–3.22 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.34 Å) and three longer (2.39 Å) Na–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 pentagonal pyramids. All Al–F bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 pentagonal pyramids and faces with eight CsF12 cuboctahedra. All Al–F bond lengths are 1.86 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+, one Na1+, 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: 1281187
• Report Number(s): mp-6528
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cs-F-Na
Cs2NaAlF6
crystal structure