Materials Data on Cs4Na2ScGaF12 by Materials Project

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

DOI:https://doi.org/10.17188/1684583· OSTI ID:1684583

Cs4Na2ScGaF12 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 in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.22–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with three equivalent CsF12 cuboctahedra, a faceface with one ScF6 octahedra, faces with three equivalent NaF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.18–3.33 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent ScF6 octahedra, faces with three equivalent CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–F bond lengths. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with two equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Sc–F bond lengths are 2.04 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share faces with six equivalent CsF12 cuboctahedra and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Sc3+ 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: 1684583
• Report Number(s): mp-1228955
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-F-Ga-Na-Sc
Cs4Na2ScGaF12
crystal structure