Crystal-chemical, vibrational and electronic data of 1M-phlogopite

The present dataset was obtained from density functional theory (DFT) simulations with the CRYSTAL17 code and confocal Raman micro-spectrometry.

We investigated the effects of Fe2+/Mg2+ substitutions in phlogopite, a mineral with ideal chemical formula KMg3(Si3Al)O10(OH)2, on the structural, vibrational (infrared and Raman) spectra and electronic properties (band structure, density of states and band gap).

We realized and simulated the properties of three 1M-phlogopite models (name of the model --> chemical formula):
- Phl-Fe0 --> KMg3(Si3Al)O10(OH)2
- Phl-Fe1 --> KMg2.5Fe0.5(Si3Al)O10(OH)2
- Phl-Fe2 --> KMg2Fe(Si3Al)O10(OH)2

Confocal Raman spectra of phlogopite were collected from the BU1-7 single-crystal sample, whose crystal-chemistry was previously described by Lacalamita and collaborators (2012, DOI: 10.1007/s00269-012-0515-y). The spectra were collected using a WITec Alpha 300 confocal Raman micro-spectrometer equipped with a 532 nm laser.