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Structural properties of defective (CH 3 NH 3 ) 2 Cu(Cl 1– x Br x ) 4 compounds
Author(s) -
Martinelli Alberto,
Ray Aniruddha,
Abdelhady Ahmed L.,
Locardi Federico
Publication year - 2022
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520622002438
Subject(s) - monoclinic crystal system , crystallography , halogen , steric effects , crystal structure , jahn–teller effect , x ray crystallography , diffraction , space group , ion , crystal (programming language) , distortion (music) , chemistry , materials science , physics , stereochemistry , optics , amplifier , programming language , alkyl , organic chemistry , cmos , optoelectronics , computer science
The crystal structures of (CH 3 NH 3 ) 2 Cu(Cl 1– x Br x ) 4 compounds have been investigated by means of synchrotron powder X‐ray diffraction and pair distribution function analysis at room temperature. As a result, new insights are gained about the structural properties of these compounds, suggesting a monoclinic symmetry (space group No. 14: P 2 1 / c – C ) induced by the co‐operative orbital ordering produced by the Jahn–Teller distortion characterizing the 3 d 9 Cu 2+ ion. In contrast to previous studies, a significant amount of vacancies is found at halogen positions, a feature that can be likely ascribed to the synthesis technique adopted in the present study. Br atoms preferentially occupy axial positions, likely on account of reduced steric hindrance at these sites.