title: On the structure of β-molybdenum dichloride.
abstract: The structure of β-molybdenum dichloride is compared with that of TcCl(2) using EXAFS spectroscopy. For TcCl(2), the Tc atom is surrounded by Tc atoms at 2.13(2), 3.45(3), 3.79(4), and 4.02(4)  Å. For β-MoCl(2), the Mo is surrounded by Mo atoms at 2.21(2), 2.91(3), and 3.83(4) Å. The latter distances are consistent with the presence of an [Mo(4)Cl(12)] unit in the solid state, one constituted by two triply Mo-Mo-bonded [Mo(2)Cl(8)] units. First-principles calculations show that β-MoCl(2) with the TcCl(2) "structure type" is less stable than α-MoCl(2) (Mo(6)Cl(12)) or [Mo(4)Cl(12)] edge-sharing clusters.
authors.affiliation: Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA. poineauf@unlv.nevada.edu
authors.forename: Frederic
authors.initials: F
authors.lastname: Poineau
authors.forename: Erik V
authors.initials: EV
authors.lastname: Johnstone
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim
authors.forename: Steven D
authors.initials: SD
authors.lastname: Conradson
authors.forename: Alfred P
authors.initials: AP
authors.lastname: Sattelberger
authors.forename: Kenneth R
authors.initials: KR
authors.lastname: Czerwinski