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Title: Flux Crystal Growth of Lanthanide Tungsten Oxychlorides, La 8.64 W 6 O 30.45 Cl, Ce 8.64 W 5.74 O 30 Cl, and Ln 8.33 W 6 O 30 Cl (Ln = Pr, Nd): Structural Stability in the Presence of Extreme Cation and Anion Disorder
Authors:
; ; ;
Award ID(s):
1806279
Publication Date:
NSF-PAR ID:
10140039
Journal Name:
Inorganic Chemistry
Volume:
58
Issue:
24
Page Range or eLocation-ID:
16831 to 16837
ISSN:
0020-1669
Sponsoring Org:
National Science Foundation
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  1. Single crystals of two new germanates, [(Rb 6 F)(Rb 4 F)][Ge 14 O 32 ] and [(Rb 6 F)(Rb 3.1 Co 0.9 F 0.96 )][Co 3.8 Ge 10.2 O 30 F 2 ], were synthesized via high temperature RbCl/RbF flux growth. Both compounds crystallize in the cubic space group F 4̄3 m and possess the germanium framework of the previously reported salt inclusion material (SIM), [(Cs 6 F)(Cs 3 AgF)][Ge 14 O 32 ], related to the Ge 7 O 16 zeolitic family. These materials demonstrate the ability to accommodate a variety of salt-inclusions, and exhibit chemical flexibility enabling modifications of the framework through incorporation of Co. Alteration of the salt-inclusion led to intrinsic luminescence of [(Rb 6 F)(Rb 4 F)][Ge 14 O 32 ] while modification of the framework resulted in an unanticipated Rb/Co salt/inclusion in [(Rb 6 F)(Rb 3.1 Co 0.9 F 0.96 )][Co 3.8 Ge 10.2 O 30 F 2 ]. Fluorescence measurements were performed on [(Rb 6 F)(Rb 4 F)][Ge 14 O 32 ]. First-principles calculations in the form of density functional theory (DFT) were performed for [(Rb 6 F)(Rb 3.1 Co 0.9 F 0.96 )][Co 3.8 Ge 10.2 O 30 F 2 ] to elucidatemore »its electronic and magnetic properties, and stability at 0 K.« less