The Crystal and Molecular Structure of Xenon Difluoride by Neutron Diffraction

n s 2 n p 4 ( n = 4, 5) lone pair triplets whirling in M*F 2 E 3 (M* = Kr, Xe): Stereochemistry and ab initio analyses

“…XeF 2 crystallizes in the tetragonal system as F-Xe-F linear molecules, space group I4/mmm, as shown from a single crystal neutron diffraction study in 1963 [9]. More recently in 2010 the crystal structure was refined using X-ray data collected at 100K ( Looking at Fig.…”

“…RnF 2 alike the two other fluorides exhibits a linear conformation F-Rn-F with a bond length Rn-F = 2.08Å. Both Xe and Kr have shown a large capacity to develop a peculiar chemistry which has been promoted with the investigations of structure determination [9][10]. Also few modeling works were focused on the bonding properties [11][12].…”

Synthesis and Raman Spectra of [Nd(XeF2)n](AsF6)3 (n=3, 2.5) and Crystal Structure of [Nd(XeF2)2.5](AsF6)3

“…3. Due to the special crystallographic position of the bridging XeF , there is only one independent Xe}F distance (Xe(1)}F(1) 199.1(6) pm), which is not signi"cantly di!erent from the Xe}F distance in XeF itself (200 pm) (19). As a result of the interaction with the highly acidic Nd centers, the two terminal XeF molecules are strongly distorted, the Xe}F bonds to the bridging #uorines are stretched to 207.3(6)}207.9(6) pm, while the terminal Xe}F distances shrink to 191.8(6)}193.6(6) pm, respectively.…”

Angles between orthogonal spd bond orbitals with maximum strength

“…The remaining orbitals, pd, permit the formation of two bonds at 180°, normal to this plane. This linear structure is known to apply to XeF2 (10,11). The bond strength increases greatly from sp3 to sp3d2 and sp3d3, but only by a further small amount to the best orbital, sp3d5.…”