Dataset on the crystallographic, vibrational, and electronic properties of 1 M-phlogopite K(Mg,Fe)3(Si3Al)O10(OH)2 obtained from Density Functional Theory investigations

Gianfranco Ulian; Giovanni Valdrè

doi:10.1016/j.dib.2023.109732

Dataset on the crystallographic, vibrational, and electronic properties of 1 M-phlogopite K(Mg,Fe)₃(Si₃Al)O₁₀(OH)₂ obtained from Density Functional Theory investigations

Data Brief. 2023 Oct 28:51:109732. doi: 10.1016/j.dib.2023.109732. eCollection 2023 Dec.

Authors

Gianfranco Ulian¹, Giovanni Valdrè¹

Affiliation

¹ Dipartimento di Scienze Biologiche, Geologiche e Ambientali, Centro di Ricerche Interdisciplinari di Biomineralogia, Cristallografia e Biomateriali, Università di Bologna "Alma Mater Studiorum" Piazza di Porta San Donato 1, 40126 Bologna, Italy.

Abstract

The present work reports a dataset on the crystal structure, optical properties (complex dielectric function and refractive index), infrared, reflectance and Raman spectra, and electronic properties (band structure and density of states) of the 1M-polytype of phlogopite [1]. This phyllosilicate presents chemical formula K(Mg,Fe)₃(Si₃Al)O₁₀(OH)₂, with Mg/Fe ratio ≥ 2. The dataset was obtained from Density Functional Theory (DFT) simulations at B3LYP-D* level, i.e., with the hybrid functional B3LYP corrected with an ad hoc DFT-D2 scheme, and all-electron Gaussian-type orbitals basis sets for all atoms in the unit cell. Furthermore, experimental confocal Raman micro-spectrometry data (spectra) collected on a single crystal phlogopite specimen are reported. The quality of the dataset was assessed by comparing the results with available X-ray diffraction and IR/Raman spectroscopy data reported in literature. The reported complete dataset is a reference for future studies in fundamental georesource exploration and exploitation, applied mineralogy, geology, and material science.

Keywords: Crystal structure; Density of states; Electronic band structure; IR and Raman spectroscopy; Phlogopite; Reflectance spectroscopy.