Crystal Structure Dynamics of RFe3(BO3)4 Single Crystals in the Temperature Range 25–500 K

The multiferroic RFe3(BO3)4 family is characterized by diverse magnetic, magnetoelectric, and magnetoelastic properties, the fundamental aspects of which are essential for modern electronics. The present research, using single-crystal X-ray diffraction (XRD) and Mössbauer spectroscopy (MS) in the temperature range of 25–500 K, aimed to analyze the influence of local atomic coordination on magnetoelectric properties and exchange and super-exchange interactions in RFe3(BO3)4. Low-temperature, single-crystal XRD data of the magnetically ordered phase of RFe3(BO3)4 at 25 K, which were obtained for the first time, were supplemented with data obtained at higher temperatures, making it possible to draw conclusions about the mechanism of the structural dynamics. It was shown that, in structures with R = Gd, Ho, and Y (low-temperature space group P3121), a shift in oxygen atoms (O2, second coordination sphere of R atoms) was accompanied by rotation of the B2O3 triangle toward R atoms at low temperatures, and by different rearrangements in iron chains of two types, in contrast to Nd and Sm iron borates (space group R32). These rearrangements in the structures of space group P3121 affected the exchange and super-exchange paths at low temperatures. The MS results confirm the influence of the distant environment of atoms on the magnetoelectric properties of rare-earth iron borates at low temperatures.