High Pressure–Temperature Study of MgF2, CaF2, and BaF2 by Raman Spectroscopy: Phase Transitions and Vibrational Properties of AF2 Difluorides

Zhang, Xinyue; Li, Luo; Yu, Yingxin; Zhang, Qingchun; Sun, Ningyu; Mao, Zhu; Zhang, Dongzhou

doi:10.1021/acsomega.4c01347

High Pressure–Temperature Study of MgF₂, CaF₂, and BaF₂ by Raman Spectroscopy: Phase Transitions and Vibrational Properties of AF₂ Difluorides

Journal Article · Wed May 22 00:00:00 EDT 2024 · ACS Omega

DOI:https://doi.org/10.1021/acsomega.4c01347· OSTI ID:2472236

Zhang, Xinyue ^[1]; Li, Luo ^[2]; Yu, Yingxin ^[2]; Zhang, Qingchun ^[2]; ^[2]; Mao, Zhu ^[2]; Zhang, Dongzhou ^[3]

Univ. of Science and Technology of China, Hefei (China); Univ. of Science and Technology, Heifei (China)
Univ. of Science and Technology of China, Hefei (China)
Univ. of Chicago, IL (United States)

The phase transition of AF₂ difluorides strongly depends on pressure, temperature, and cationic radius. Here, we have investigated the phase transition of three difluorides, including MgF₂, CaF₂, and BaF₂, at simultaneously high pressures and temperatures using Raman spectroscopy and X-ray diffraction in externally heated diamond anvil cells up to 55 GPa at 300–700 K. Rutile-type difluoride MgF₂ with a small cationic radius undergoes a transition to the CaCl₂-type phase at 9.9(1) GPa and 300 K, to the HP-PdF₂-type phase at 21.0(2) GPa, and to the cotunnite-type phase at 44.2(2) GPa. The phase transition pressure to the HP-PdF₂ and cotunnite structure at 300 K for our single crystal was found to be higher than that in previous studies using polycrystalline samples. Elevating the temperature increases the transition pressure from rutile- to the CaCl₂-type phase but has a negative influence on the transition pressure when MgF₂ transforms from the HP-PdF₂- to cotunnite-type phase. Meanwhile, the transition pressure from the CaCl₂- to HP-PdF₂-type phase for MgF₂ was identified to be independent of the temperature. Raman peaks suspected to belong to the α-PbO₂-type phase were observed at 14.6–21.0(1) GPa and 400–700 K. At 300 K, difluorides CaF₂ and BaF₂ in the fluorite structure with larger cationic radii transform to the cotunnite-type phase at 9.6(3) and 3.0(3) GPa at 300 K, respectively, and BaF₂ further undergoes a transition to the Ni₂In-type phase at 15.5(4) GPa. For both CaF₂ and BaF₂, elevating the temperature leads to a lower transition pressure from fluorite- to the cotunnite-type phase but has little influence on the transition to the Ni₂In structure. Raman data provide valuable insights for mode Grüneisen parameters. We note that the mode Grüneisen parameters for both difluorides and dioxides vary linearly with the cation radius. Further calculations for the mode Grüneisen parameters at high pressures for MgF₂, CaF₂, and BaF₂ yield a deeper understanding of the thermodynamic properties of the difluorides.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States)

Sponsoring Organization:: Chinese Academy of Sciences (CAS); Fundamental Research Funds for the Central Universities; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; FG02-94ER14466

OSTI ID:: 2472236

Journal Information:: ACS Omega, Journal Name: ACS Omega Journal Issue: 22 Vol. 9; ISSN 2470-1343

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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High Pressure–Temperature Study of MgF2, CaF2, and BaF2 by Raman Spectroscopy: Phase Transitions and Vibrational Properties of AF2 Difluorides

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High Pressure–Temperature Study of MgF₂, CaF₂, and BaF₂ by Raman Spectroscopy: Phase Transitions and Vibrational Properties of AF₂ Difluorides