XRD intensity calculation and electron density function of LiB compound

LiB compound is a key phase in Li-B alloy that has been used a's the newest anode materials of thermal battery. XRD experimental and calculation methods, as well as electron density function of the LiB compound have been investigated. Results show that after correction of transmission effect and simplifying the anisotropy Debye factor of X-ray diffraction, both theoretical and experimental XRD intensities fit well. Analysis of electron density function shows that there is high density of electron between B atoms along [001] direction in LiB cell and electron of Li atom has transferred to B atom. It further supports the assumption that in the LiB compound B has bonded along [001] direction with covalent bond and Li is in the state of ion Li+.