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Planar nets of Ti atoms comprising squares and rhombs in the new binary antimonide Ti2Sb.

Research paper by Shahab S Derakhshan, Abdeljalil A Assoud, Katja M KM Kleinke, Enkhtsetseg E Dashjav, Xiangyun X Qiu, Simon J L SJ Billinge, Holger H Kleinke

Indexed on: 01 Jul '04Published on: 01 Jul '04Published in: Journal of the American Chemical Society



Abstract

The new binary antimonide Ti(2)Sb was found to crystallize in a distorted variant of the La(2)Sb type, which contains a square planar La net with short La-La bonds. In the Ti(2)Sb structure, the corresponding Ti net is deformed to squares and rhombs in order to enhance Ti-Ti bonding, as proven by single-crystal X-ray investigation in combination with the real-space pair distribution function technique utilizing both X-ray and neutron powder diffraction data. Electronic structure calculations revealed a lowering of the total energy caused by the disorder, the major driving force being strengthened Ti-Ti interactions along the diagonal of the Ti(4) rhombs.