Structural properties of defective (CH3NH3)2Cu(Cl1-xBrx)4 compounds

Alberto Martinelli, Aniruddha Ray, Ahmed L. Abdelhady, Federico Locardi

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The crystal structures of (CH3NH3)2Cu(Cl1-xBrx)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: P21/c - C_{2h}^{5}) induced by the co-operative orbital ordering produced by the Jahn-Teller distortion characterizing the 3d9 Cu2+ 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.

Original languageBritish English
Pages (from-to)425-435
Number of pages11
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Issue numberPt 3 Pt 2
StatePublished - 1 Jun 2022


  • copper
  • distribution function analysis
  • PXRD
  • Rietveld
  • synchrotron


Dive into the research topics of 'Structural properties of defective (CH3NH3)2Cu(Cl1-xBrx)4 compounds'. Together they form a unique fingerprint.

Cite this