Planar nets of Ti atoms comprising squares and rhombs in the new binary antimonide Ti2Sb.
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.
Derakhshan
Shahab
S
Department of Chemistry, University of Waterloo, Waterloo, ON, Canada N2L 3G1.
Assoud
Abdeljalil
A
Kleinke
Katja M
KM
Dashjav
Enkhtsetseg
E
Qiu
Xiangyun
X
Billinge
Simon J L
SJ
Kleinke
Holger
H