Data on vibrational spectra of the langasites Ln(3)CrGe(3)Be(2)O(14) (Ln = La, Pr, Nd) and ab initio calculations

In “Lattice dynamics and structure of the new langasites Ln(3)CrGe(3)Be(2)O(14) (Ln = La, Pr, Nd): vibrational spectra and ab initio calculations” [1], experimental and calculated results on lattice dynamics of the recently discovered new compounds La(3)CrGe(3)Be(2)O(14), Pr(3)CrGe(3)Be(2)O(14), and Nd(3)CrGe(3)Be(2)O(14) are reported. These compounds belong to the langasite series and constitute a new class of low-dimensional antiferromagnets. The data presented in this article includes IR diffuse transmission spectra of powder samples of Ln(3)CrGe(3)Be(2)O(14) (Ln = La, Pr, Nd) registered at room temperature with a Bruker 125HR Fourier spectrometer, Raman spectra taken in the backscattering geometry (also at room temperature) with a triple monochromator using the line 514, 5 nm of an argon laser as an excitation, results of the DFT calculations with the B3LYP and PBE0 hybrid functionals on the optimized crystal structures, eigenfrequencies and eigenvectors of the normal vibrational modes. These data can be used to analyse electron-phonon interaction and multiferroic properties of the new langasites and to compare the lattice dynamics of different langasites. The dataset is available on mendeley data public repository at https://doi.org/10.17632/32grbb4p82.1.