First evidence of P2{sub 1}/n to P2{sub 1}/c structural transformation in pyroxene-type LiAlGe{sub 2}O{sub 6} under high-pressure conditions

Journal of Solid State Chemistry(2015)

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摘要
The high-pressure behavior of the pyroxene-type compound LiAlGe{sub 2}O{sub 6}, the unique representative of a P2{sub 1}/n-pyroxene, was investigated by in-situ X-ray diffraction and Raman spectroscopy on single-crystal samples hydrostatically pressurized in a diamond-anvil cell. The structure was found to undergo a first-order phase transition on compression, with a critical transition at 5.23±0.02 GPa. Together with a strong volume discontinuity of −ΔV/V{sub 0}=−4.1% the transition shows a remarkable hysteresis loop over at least 0.70 GPa pressure interval. The bulk modulus of the low- and high-pressure polymorphs corresponds to K{sub 0}=114(1) and 123(2) GPa, respectively, as described by a 2{sup nd} order Birch–Murnaghan equation of state. Based on the systematic extinctions the transition was identified as a P2{sub 1}/n-to-P2{sub 1}/c transformation. The mechanism of structural transformation was identified to be controlled by the stereochemistry of the Li atoms at the M2 site, which changes its coordination number from 5 to 6. The formation of new Li–O bonds involves the co-operative folding of Ge{sub 2}O{sub 6}-chains, which explains the anisotropy of axial elasticities and the spontaneous strain across the transformation. Simultaneously the distortion correction of AlO{sub 6} units associated with the transition further explains the preference of the P2{sub 1}/c structure undermore » pressure. - Graphical abstract: Detail of the crystal structures of LP-LAG at 3.48 GPa (left) and HP-LAG at 4.51 GPa (right). Li on M2 are green; AlO{sub 6} octahedra (Al at M1) are orange; tetrahedra sites in LP-LAG: T1 (yellow) and T2 (blue); tetrahedra sites in HP-LAG: A-chains (yellow), B-chains (blue). - Highlights: • A new high-pressure phase transition P2{sub 1}/n–P2{sub 1}/c was found for LaAlGe{sub 2}O{sub 6}. • The transition was also followed by micro-Raman spectroscopy. • The high-pressure polymorph shows a higher bulk modulus. • The structural evolution of the two symmetries was determined.« less
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