%0 Generic
%A Kim, Sung-Jin
%A Kraus, Florian
%A Fässler, Thomas F.
%D 2009
%T Na6ZnSn2, Na4.24K1.76(1)ZnSn2, and Na20Zn8Sn11: Three Intermetallic Structures Containing the Linear {Sn−Zn−Sn}6− Unit
%U https://acs.figshare.com/articles/dataset/Na_sub_6_sub_ZnSn_sub_2_sub_Na_sub_4_24_sub_K_sub_1_76_1_sub_ZnSn_sub_2_sub_and_Na_sub_20_sub_Zn_sub_8_sub_Sn_sub_11_sub_Three_Intermetallic_Structures_Containing_the_Linear_Sn_Zn_Sn_sup_6_sup_Unit/2881378
%R 10.1021/ja806737k.s003
%2 https://acs.figshare.com/ndownloader/files/4579273
%K structure types
%K band structure calculations
%K Zintl phase
%K LMTO
%K Na 20Zn
%K Na 6ZnSn Na 4.24K
%K alkali metal counterions
%K Compound 3
%K NBO
%K Intermetallic Structures Containing
%K quantum chemical methods
%K AIM
%K HF
%K Zn 7Sn icosahedra
%K Gaussian 03
%K Magnetic susceptibility measurements show
%K theory level
%K ELF calculations
%K isovalent CO 2
%X The novel intermetallic compounds Na6ZnSn2 (1), Na4.24K1.76(1)ZnSn2 (2), and Na20Zn8Sn11 (3) were obtained from direct fusion of the pure elements, and their structures were determined by single crystal X-ray diffraction. All three compounds adopt new structure types and contain linear anionic {Sn−Zn−Sn}6− units with rather short Zn−Sn contacts (2.55−2.58 Å), separated by alkali metal counterions. Compound 3 comprises layers of interconnected heteroatomic {Zn7Sn5} icosahedra as an additional unique structural motif. The bonding situation in this 16 valence-electron anion is analyzed by quantum chemical methods. The results of NBO, AIM, and ELF calculations (Gaussian03 on HF/3−21G level) reveal covalent bonding between Sn and Zn. The relationship to isovalent CO2 is discussed. Band structure calculations on the density functional theory level (LMTO) show that 1 can be understood as a Zintl phase containing a {Sn−Zn−Sn}6− anion; however, Na−Sn contacts must also be considered. Magnetic susceptibility measurements show a temperature-independent, weak diamagnetism for Na6ZnSn2 (1).
%I ACS Publications