%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