Investigation of the High-Pressure Behaviors of Amblygonite by Single-Crystal X-ray Diffraction, Raman Spectroscopy, and DFT Calculations

Qin, Fei; Hou, Bingxu; Hu, Kailan; Niu, Jingjing; Zhang, Dongzhou

doi:10.3390/cryst13081269

Title: Investigation of the High-Pressure Behaviors of Amblygonite by Single-Crystal X-ray Diffraction, Raman Spectroscopy, and DFT Calculations

Journal Article · 17 August 2023 · Crystals

DOI: https://doi.org/10.3390/cryst13081269 · OSTI ID:2423494

^[1]; Hou, Bingxu ^[2]; Hu, Kailan ^[1]; Niu, Jingjing ^[3];

^[4]

China University of Geosciences, Beijing (China)
Peking University, Beijing (China)
Chinese Academy of Sciences, Beijing (China)
University of Hawaii at Manoa, Honolulu, HI (United States)

In the present study, we extensively explored the high-pressure behaviors and vibrational properties of amblygonite LiAlPO₄F with elevated pressures up to 34.3 GPa based on single-crystal X-ray diffraction measurements, Raman spectroscopy, and DFT calculations. The compressibility and elastic properties of amblygonite were determined first. Specifically, the obtained isothermal bulk modulus of LiAlPO₄F is 128(4) GPa and the triclinic phase exhibited anisotropic compression with axial compressibility β_c > β_a > β_b with a ratio of 1.11:1.00:1.20. The Raman spectra showed no indication of phase transformation and were used to obtained mode Grüneisen parameters. The average Grüneisen parameter for PO₄ tetrahedral sites was smaller than for the LiO₄F sites. Our results provide new insights into the phase stability and elastic properties of lithium-fluorite granites at extreme conditions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: National Natural Science Foundation of China; National Science Foundation (NSF); SinoProbe laboratory of Chinese Academy of Geological Sciences; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2423494

Journal Information:: Crystals, Journal Name: Crystals Journal Issue: 8 Vol. 13; ISSN 2073-4352

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Title: Investigation of the High-Pressure Behaviors of Amblygonite by Single-Crystal X-ray Diffraction, Raman Spectroscopy, and DFT Calculations

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