Ligand-metal bonding effects in resonance enhanced x-ray Bragg diffraction

Abstract

Abstract Chlorine covalently bonded to an open shell metal is present in many materials with desirable or intriguing physical properties. Materials include highly luminescent nontoxic alternatives to lead halide perovskites for optoelectronic applications K2CuCl3 and Rb2CuCl3, enantiomorphic CsCuCl3 that presents magneto-chiral dichroism at a low temperature, and cubic K2RuCl6 that possesses a singlet ground state generated by antiparallel spin and orbital angular momenta. Structural chirality of CsCuCl3 has been confirmed by resonant x-ray Bragg diffraction. We explore likely benefits of the technique at the chlorine K-edge using a symmetry informed method of calculation applied to chlorine multipoles. Already, a low energy feature in corresponding x-ray absorption spectra of many compounds has been related to the chlorine-metal bond. Bragg diffraction from chlorine in cubic K2RuCl6 is treated in detail. Diffraction patterns for rhombohedral compounds that present space-group forbidden Bragg spots are found to be relatively simple.