LaZn12.37 (1), a zinc-deficient variant of the NaZn13structure type

Igor Oshchapovsky,Grygoriy Dmytriv,Fraser White,Volodymyr Pavlyuk

doi:10.1107/s1600536811028893

Abstract

The title compound (lanthanum dodecazinc), LaZn12.37 (1), is confirmed to be a nonstoichiometric (zinc-deficient) modification of the NaZn13 structure type, in which one Zn atom (Wyckoff site 8b, site symmetry m ) has a fractional site occupancy of 0.372 (11). The other Zn atom (96i, m) and the La atom (8a, 432) are fully occupied. The coordination polyhedra of the Zn atoms are distorted icosahedra, whereas the La atoms are surrounded by 24 Zn atoms, forming pseudo-Frank–Kasper polyhedra. Electronic structure calculations indicate that Zn—Zn bonding is much stronger than La—Zn bonding.

Highlights

Mefodia 6,79005 Lviv, Ukraine, and bAgilent Technologies UK Ltd, 10 Mead Road, Oxford Industrial Park, Yarnton, Oxfordshire, OX5 1QU, England
The coordination polyhedra of the Zn atoms are distorted icosahedra, whereas the La atoms are surrounded by 24 Zn atoms, forming pseudoFrank–Kasper polyhedra
Electronic structure calculations indicate that Zn—Zn bonding is much stronger than La—Zn bonding

Summary

Data collection

Dmytriva and Fraser Whiteb a Department of Inorganic Chemistry, Ivan Franko Lviv National University, Kyryla i. Mefodia 6,79005 Lviv, Ukraine, and bAgilent Technologies UK Ltd, 10 Mead Road, Oxford Industrial Park, Yarnton, Oxfordshire, OX5 1QU, England. Key indicators: single-crystal X-ray study; T = 293 K; mean (La–Zn) = 0.0004 Å; disorder in main residue; R factor = 0.024; wR factor = 0.052; data-to-parameter ratio = 9.2. The title compound (lanthanum dodecazinc), LaZn12.37 (1), is confirmed to be a nonstoichiometric (zinc-deficient) modification of the NaZn13 structure type, in which one Zn atom (Wyckoff site 8b, site symmetry m3) has a fractional site occupancy of 0.372 (11). The other Zn atom (96i, m) and the. La atom (8a, 432) are fully occupied. Electronic structure calculations indicate that Zn—Zn bonding is much stronger than La—Zn bonding

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