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