Acta Crystallographica Section B

Structural Science

Volume 68, Part 1 (February 2012)

research papers

Acta Cryst. (2012). B68, 34-39    [ ]

Polymorphism of Li2Zn3

V. Pavlyuk, I. Chumak and H. Ehrenberg

Abstract: Crystal structures of low- and high-temperature modifications of the binary phase Li2Zn3 were determined by single-crystal X-ray diffraction techniques. The low-temperature modification is a disordered variant of Li5Sn2, space group R\bar 3m (No. 166). The high-temperature modification crystallizes as an anti-type to Li5Ga4, space group P\bar 3m1 (No. 164). Two polymorphs can be described as derivative structures to binary Li5Ga4, Li5Sn2, Li13Sn5, Li8Pb3, CeCd2 and CdI2 phases which belong to class 2 with the parent W-type in Krypyakevich's classification. All atoms in both polymorphs are coordinated by rhombic dodecahedra (coordination number CN = 14) like atoms in related structures. The Li2Zn2.76 (for the low-temperature phase) and Li2Zn2.82 (for the high-temperature phase) compositions were obtained after structure refinements. According to electronic structure calculations using the tight-binding-linear muffin-tin orbital-atomic spheres approximations (TB-LMTO-ASA) method, strong covalent Sn-Sn and Ga-Ga interactions were established in Li5Sn2 and Li5Ga4, but no similar Zn-Zn interactions were observed in Li2Zn3.

Keywords: low- and high-temperature modifications; binary phase; single-crystal X-ray diffraction; polymorphism.

hkldisplay filedownload file

Structure factor file (CIF format) (9.4 kbytes)
[ ]
Contains datablock Li2Zn3-LT

hkldisplay filedownload file

Structure factor file (CIF format) (8.6 kbytes)
[ ]
Contains datablock Li2Zn3_HT


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