High pressure raman spectroscopy and X-ray diffraction of K2Ca(CO3)2 bütschliite: multiple pressure-induced phase transitions in a double carbonate

Zeff, G.; Kalkan, B.; Armstrong, K.; Kunz, M.; Williams, Q.

doi:10.1007/s00269-023-01262-5

High pressure raman spectroscopy and X-ray diffraction of K2Ca(CO3)2 bütschliite: multiple pressure-induced phase transitions in a double carbonate

Journal Article · Sun Jan 21 00:00:00 EST 2024 · Physics and Chemistry of Minerals

DOI:https://doi.org/10.1007/s00269-023-01262-5· OSTI ID:2282250

Zeff, G.; Kalkan, B.; Armstrong, K.; Kunz, M.; Williams, Q.

Abstract

The crystal structure and bonding environment of K ₂ Ca(CO ₃ ) ₂ bütschliite were probed under isothermal compression via Raman spectroscopy to 95 GPa and single crystal and powder X-ray diffraction to 12 and 68 GPa, respectively. A second order Birch-Murnaghan equation of state fit to the X-ray data yields a bulk modulus, $$$${K}_{0}=46.9$$$$ $K_{0} = 46.9$ GPa with an imposed value of $$$${K}_{0}^{\prime}= 4$$$$ $K_{0}^{'} = 4$ for the ambient pressure phase. Compression of bütschliite is highly anisotropic, with contraction along the c -axis accounting for most of the volume change. Bütschliite undergoes a phase transition to a monoclinic C 2/ m structure at around 6 GPa, mirroring polymorphism within isostructural borates. A fit to the compression data of the monoclinic phase yields $$$${V}_{0}=322.2$$$$ $V_{0} = 322.2$ Å ³ $$,$$ $,$ $$$${K}_{0}=24.8$$$$ $K_{0} = 24.8$ GPa and $$$${K}_{0}^{\prime}=4.0$$$$ $K_{0}^{'} = 4.0$ using a third order fit; the ability to access different compression mechanisms gives rise to a more compressible material than the low-pressure phase. In particular, compression of the C 2/ m phase involves interlayer displacement and twisting of the [CO ₃ ] units, and an increase in coordination number of the K ⁺ ion. Three more phase transitions, at ~ 28, 34, and 37 GPa occur based on the Raman spectra and powder diffraction data: these give rise to new [CO ₃ ] bonding environments within the structure.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2282250

Alternate ID(s):: OSTI ID: 2332757

Journal Information:: Physics and Chemistry of Minerals, Journal Name: Physics and Chemistry of Minerals Journal Issue: 1 Vol. 51; ISSN 0342-1791

Publisher:: Springer Science + Business MediaCopyright Statement

Country of Publication:: Germany

Language:: English

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36 MATERIALS SCIENCE
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High pressure raman spectroscopy and X-ray diffraction of K2Ca(CO3)2 bütschliite: multiple pressure-induced phase transitions in a double carbonate

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