Multipole Analysis of the Electron Density in Triphylite LiFePO4 using X-ray Diffraction Data

TLDR: In this article, the electron density distribution and 3D-orbital electron occupancies for the Fe atom in synthetic triphylite, LiFePO 4, have been analyzed using single-crystal X-ray diffraction data measured at T=298 K with Mo Kα (λ=0.71069 A) radiation to a resolution corresponding to (sin θ max /λ)=1.078 A -1.

Abstract: The electron density distribution and 3d-orbital electron occupancies for the Fe atom in synthetic triphylite, LiFePO 4 , have been analysed using single-crystal X-ray diffraction data measured at T=298 K with Mo Kα (λ=0.71069 A) radiation to a resolution corresponding to (sin θ max /λ)=1.078 A -1 . Measurements of 3265 reflections gave 944 unique data [R int (I)=0.036] with I>2σ(I). For an atomic multipole density model fitted by least-squares methods R(F)=0.0174 for all unique reflections. The Fe atom 3d-orbital occupancies have been derived from the multipole population coefficients using point-group-specific relations