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A compilation of accurate structural parameters for KDP and DKDP, and a users' guide to their crystal structures

1987; Taylor & Francis; Volume: 71; Issue: 1 Linguagem: Inglês

10.1080/00150198708224833

1563-5112

R. J. Nelmes, Z. Tun, W. F. Kuhs,

Crystal structures of chemical compounds

Abstract Accurate fractional coordinates, (harmonic) thermal parameters and lattice parameters are presented for KDP (KH2PO4) at 293 K, Tc + 5 K and Tc - 20 K, and for ∼95% deuterated DKDP (KD2PO4) at 293 K, Tc + 5 K and Tc - 10 K; and also for KDP and DKDP at 16.5 kbar (at 293 K). The fractional coordinates and thermal parameters have all been obtained from high-resolution neutron-diffraction data. Details are given of the experiments, the data analysis and refinement, and also of the derivation of the lattice parameters. The paper includes a "users' guide" to the conventional descriptions of the tetragonal (above Tc ) and orthorhombic (below Tc ) crystal structures, and the relationship between them.