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Planar nets of Ti atoms comprising squares and rhombs in the new binary antimonide Ti2Sb
Shahab Derakhshan1, Abdeljalil Assoud, Katja M Kleinke
1Department of Chemistry, University of Waterloo, Waterloo, ON, Canada N2L 3G1.
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.
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