Work

Prediction and analysis of symmetry-raising transitions in anilinium tetrafluoroborate

Year: 2025

Type: article

Abstract: ), a molecular crystal identified as a candidate for symmetry-raising phase transitions using the FERROSCOPE routine. Variable-temperature powder X-ray diffraction and differential scanning calorimetry revealed a sequence of three structural phase transitions between room temperature and 490 K, yielding four polymorphs (A-D), three of which are previously unreported. All structures were solved either by single-crystal X-ray diffraction or ab initio from powder diffraction data. Single crystal experiments indicate diffuse scatter in polymorph C which can be related to the structural changes between the different polymorphs. The structural transitions have been rationalized using group-subgroup relationships. Dielectric measurements show a temperature-dependent response consistent with the structural changes, with the A to B transitions associated with a peak in the dielectric constant.

Source: Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

DOI: 10.1107/s2052520625009618

Authors: Sam Y. Thompson, Chloe A. Fuller, Samuel J. Page, Andrew J. Bell, John S. O. Evans

Institutions: Durham University, European Synchrotron Radiation Facility, University of Leeds

Language: English

Topic: Solid-state spectroscopy and crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,220

Funders: Durham University, Engineering and Physical Sciences Research Council