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Phys Rev Lett. 2007 Jun 1;98(22):225501. Epub 2007 May 31.

Structural description of pressure-induced amorphization in ZrW2O8.

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ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, United Kingdom.


ZrW2O8 undergoes a high-pressure amorphization transition above 1.5 GPa to a phase which is recoverable to ambient conditions. Reverse Monte Carlo modeling of neutron and x-ray total scattering data from ZrW2O8 recovered from approximately 4 GPa shows that the large increase in density on pressurizing ZrW2O8 is accommodated within the structure by increased bonding between the WO4 tetrahedra. This increases the tungsten coordination; changes to the ZrO6 octahedral environment are not required. This densified crystal-based model, which contains significant local disorder within a distorted periodic structure, is also in reasonable agreement with x-ray and neutron total scattering data measured in situ at high pressure.

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