Structure of the mixed crystal (KCN)0.7(KBr)0.3 determined by neutron powder diffraction.
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A new reverse Monte Carlo (RMC) method for modelling both lattice and magnetic disorder in powder crystalline materials by direct calculation of the structure factor has been developed. The method, the program and the basic theory are described in some detail. Initial results from modelling the lattice and magnetic structure of MnO around the Néel temperature are also presented.
Dissimilatory sulfite reductase D (DsrD) from Desulfovibrio vulgaris has been crystallized for a neutron diffraction study. The initial crystals obtained were too small for the neutron experiment. In order to obtain a larger crystal (>1 mm3), a combination of two techniques was developed to determine the optimum crystallization conditions: a crystallization phase diagram was obtained, followed by crystal-quality assessment via X-ray diffraction. Using conditions determined in this manner, a large single crystal (1.7 mm3) of DsrD protein was subsequently grown in D(2)O solution by the macroseeding technique. A neutron diffraction experiment was carried out using the BIX-3 diffractometer at the Japan Atomic Energy Research Institute (JAERI), collecting data to 2.4 A resolution from an optimized crystal.
The crystallography and microwave dielectric properties of La(Zn(1/2)Ti(1/2))O(3) (LZT) ceramics prepared via the mixed-oxide route were investigated in this study. While samples were largely single phase, small amounts of ZnO impurity were detected in sintered pellets. Observed reflections in electron and neutron diffraction patterns indicate that the symmetry of LZT is P2(1)/n. The B site is ordered on {110} or pseudocubic {111}, but the presence of the pseudocubic 1/2(111) reflection is in itself insufficient to indicate the existence of such order. Rietveld refinements of the neutron diffraction data yield an excellent fit for such a model. The structure is highly twinned, with variants related through common {211} composition planes and 90 degrees rotations about <011>. The microwave dielectric properties measured were epsilon(r) = 34, Qf = 36,090 and tau(f) = -70 MK(-1).
Previous studies showed that the equatorial diffraction spacing of the collagen molecules in mineralized tissues decreases when the tissue is dried and that the spacing in totally dried tissue is about the same (1.1 nm) whether mineralized or not. Here we report that spacing decreases were observed in both mineralized and unmineralized turkey leg tendon after soaking in various sodium chloride solutions up to 4.0 M concentration. The effect was seen by X-ray diffraction as well as by neutron diffraction. No effect was seen in turkey leg tendon soaked in 3.0 M ethylene glycol solution. The spacing in unmineralized tissue decreased from 1.459 +/- 0.011 nm in 0.15 M saline to 1.403 +/- 0.025 nm in 1.5 M saline, a change of 0.056 +/- 0.03 nm or 3.84%. In mineralized turkey leg tendon the corresponding spacings were 1.387 +/- 0.012 and 1.321 +/- 0.019 nm, a change of 0.046 +/- 0.02 nm or 3.4%. No significant dimensional change was noted in the thickness even though the equatorial diffraction spacing decreased by 3.4%. Electron microscopy showed the collagen fibrils within the mineralized turkey leg tendon to be surrounded by highly mineralized material. Presumably the composition of the extrafibrillar material is different from the intrafibrillar and therefore the extrafibrillar material is a different kind of composite. If it is assumed that the extrafibrillar material does not change dimensions significantly, then the collagen molecules in the fibrils can be mobile within the dimensionally stable cage-like structure.