Home > Publications database > Pressure-induced spin collapse of octahedrally coordinated $\mathrm{Mn^{3+}}$ in the tetragonal hydrogarnet henritermierite $\mathrm{Ca_{3}Mn_{2}[SiO_{4}]_{2}[O_{4}H_{4}]}$ > print

001     291398
005     20250730113653.0
024 7 _ |a 10.1103/PhysRevB.92.014117
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024 7 _ |a 0163-1829
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024 7 _ |a 0556-2805
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024 7 _ |a 1095-3795
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024 7 _ |a 1098-0121
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024 7 _ |a 1550-235X
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037 _ _ |a PUBDB-2015-05370
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Friedrich, Alexandra
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245 _ _ |a Pressure-induced spin collapse of octahedrally coordinated $\mathrm{Mn^{3+}}$ in the tetragonal hydrogarnet henritermierite $\mathrm{Ca_{3}Mn_{2}[SiO_{4}]_{2}[O_{4}H_{4}]}$
260 _ _ |a College Park, Md.
|c 2015
|b APS
336 7 _ |a article
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336 7 _ |a ARTICLE
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520 _ _ |a The high-pressure behavior of natural henritermierite garnet with close to end-member composition Ca$_{3}$Mn$_{2}$[SiO$_{4}$]$_{2}$[O$_{4}$H$_{4}$] was studied at pressures up to 80 GPa using single-crystal synchrotron x-ray diffraction, Raman spectroscopy, and quantum-mechanical calculations based on density functional theory. An isosymmetric phase transition was observed in the pressure range between 55 and 70 GPa, which is associated with a gradual high-spin to low-spin electronic transition in Mn$^{3+}$ and a pronounced reduction of the Jahn-Teller distortion of the Mn$^{3+}$O$_{4}$(OH)$_{2}$ octahedra. In the high-pressure phase the Jahn-Teller distortion is totally suppressed and the Mn$^{3+}$ is in a low-spin configuration. Experimental structural data before and after the phase transition are in excellent agreement with the theoretically predicted structural compression of the high-spin and low-spin phases, respectively. While the overall unit-cell volume is reduced by about 1.5% across the phase transition, a collapse of about 4–5% of the MnO6 octahedral volume is observed. The high-spin phase shows a bulk modulus B = 101(1) GPa and its pressure derivative B'= 4.5(1). The bulk moduli of the coordination polyhedra are B$_{MnO6}$ = 178(2) GPa, B$_{Ca1O8}$ = 101.2(5) GPa, B$_{Ca2O8}$ = 88.4(8) GPa, B$_{SiO4}$= 337(5) GPa, and B$_{O4H4}$ = 29(1) GPa for the high-spin phase. Mode Gr¨uneisen parameters range between 0.34 and 0.94. The computed spin-pairing energy is ≈3.6 eV at 0 GPa.
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700 1 _ |a Perlov, Alexander
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700 1 _ |a Milman, Victor
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