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000291398 0247_ $$2doi$$a10.1103/PhysRevB.92.014117
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000291398 0247_ $$2ISSN$$a1098-0121
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000291398 041__ $$aEnglish
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000291398 1001_ $$0P:(DE-H253)PIP1007910$$aFriedrich, Alexandra$$b0$$eCorresponding author
000291398 245__ $$aPressure-induced spin collapse of octahedrally coordinated $\mathrm{Mn^{3+}}$ in the tetragonal hydrogarnet henritermierite $\mathrm{Ca_{3}Mn_{2}[SiO_{4}]_{2}[O_{4}H_{4}]}$
000291398 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000291398 520__ $$aThe 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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000291398 7001_ $$0P:(DE-H253)PIP1011391$$aWinkler, Björn$$b1
000291398 7001_ $$0P:(DE-H253)PIP1006769$$aMorgenroth, Wolfgang$$b2
000291398 7001_ $$0P:(DE-HGF)0$$aPerlov, Alexander$$b3
000291398 7001_ $$0P:(DE-HGF)0$$aMilman, Victor$$b4
000291398 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.92.014117$$bAmerican Physical Society (APS)$$d2015-07-29$$n1$$p014117$$tPhysical Review B$$v92$$x1098-0121$$y2015
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