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A paramagnetic metal to nonmagnetic insulator transition at T(MIT)=210 K is reported for the β-pyrochlore oxide CsW(2)O(6), accompanied by a first order structural transition that creates <110> oriented chains in the pyrochlore lattice. Comparison of CsW(2)O(6), which has 1 electron per 2 W sites, to the fully d(0) analog CsTaWO(6) shows that the transitions are electronically driven. Corefinement of high resolution synchrotron x-ray and neutron diffraction data shows that the structural distortion that creates the W chains cannot be attributed to simple charge or orbital ordering. Density functional theory calculations suggest that the phase transition is driven by a sharply peaked electronic density of states near the Fermi energy in the cubic β-pyrochlore phase. A further electronic instability is required to create the insulating ground state.

physical review letters

Spontaneous Formation of Zigzag Chains at the Metal-Insulator Transition in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>β</mml:mi></mml:math>-Pyrochlore<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>CsW</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">O</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:math>

Spontaneous Formation of Zigzag Chains at the Metal-Insulator Transition in theβ-PyrochloreCsW2O6