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• W2045279898 abstract "The structure of the paraelectric (tetragonal) phase of KH2PO4 has been investigated as a function of pressure using high-resolution (sin theta max/ lambda >1.0 Å-1) single-crystal neutron-diffraction techniques. The structure at approximately 14 kbar is compared with the structure at 1 bar (both determined at 295K). It has been assumed previously that the effect of pressure is to compress equally the O....O and H-H distances in the short, 'disordered' hydrogen bonds, with negligible change in the length (and orientation) of other interatomic distances. In contrast, the authors' findings are that the O....O distance is reduced by only 1/3 the amount predicted by this assumption; and the difference is accounted for by a significant rotation of the PO4 groups around their 4 axes. There remains some uncertainty about the pressure dependence of H-H, the separation of the two half-occupancy sites generally used to model the H distribution. However, constrained refinements and significance testing, combined with other (empirical) evidence, show that the most probable change in H-H is a reduction that is (accidentally) close to that assumed in the earlier theoretical work. This conclusion is examined in the context of current theoretical models and the results of a parallel study of the temperature dependence of the KH2PO4 structure." @default.
• W2045279898 created "2016-06-24" @default.
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• W2045279898 date "1980-07-30" @default.
• W2045279898 modified "2023-10-16" @default.
• W2045279898 title "A single-crystal neutron-diffraction study of the crystal structure of tetragonal KH₂PO₄at high pressure (approximately 14 kbar)" @default.
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• W2045279898 doi "https://doi.org/10.1088/0022-3719/13/21/009" @default.
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