Topochemical fluorination of some Ruddlesden-Popper phases by Zhang, R

“…DFT calculations performed on La2SrCr2O7 suggest that this highly distorted A2/a (a^-a^-c^-/a^-a^-c^-) structure is stabilized by energy gains from the charge equalization and the improvement of chromium bonding environments associated with the unusual Sr/La distribution exhibited by this phase (the 12-coordinate A-sites are occupied by 82(2)% La³⁺ and 18(2)% Sr²⁺).…”