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  Structure solution and refinement of stacking-faulted NiCl(OH)

Bette, S., Dinnebier, R. E., & Freyer, D. (2015). Structure solution and refinement of stacking-faulted NiCl(OH). Journal of Applied Crystallography, 48, 1706-1718.

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 Creators:
Bette, S., Author
Dinnebier, R. E.1, Author           
Freyer, D., Author
Affiliations:
1Scientific Facility X-Ray Diffraction (Robert E. Dinnebier), Max Planck Institute for Solid State Research, Max Planck Society, ou_3370494              

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 Abstract: Two samples of pure NiCl(OH) were produced by hydrothermal synthesis and characterized by chemical analysis, IR spectroscopy, high-resolution laboratory X-ray powder diffraction and scanning electron microscopy. Layers composed of edge-sharing distorted NiCl6x(OH)(6-6x) octahedra were identified as the main building blocks of the crystal structure. NiCl(OH) is isostructural to CoOOH and crystallizes in space group R (3) over barm [a = 3.2606 (1), c = 17.0062 (9) angstrom]. Each sample exhibits faults in the stacking pattern of the layers. Crystal intergrowth of (A gamma B)(B alpha C)(C beta A) and (A gamma B)(A gamma B) [C6 like, beta-Ni(OH)(2) related] stacked layers was identified as the main feature of the microstructure of NiCl(OH) by DIFFaX simulations. A recursion routine for creating distinct stacking patterns of rigid-body-like layers in real space with distinct faults (global optimization) and a Rietveld-compatible approach (local optimization) was realized and implemented in a macro for the program TOPAS for the first time. This routine enables a recursive creation of supercells containing (A gamma B)(B alpha C)(C beta A), (A gamma B)(A gamma B) and (C beta A)(B alpha C)(A gamma B) stacking patterns, according to user-defined transition probabilities. Hence it is an enhancement of the few previously published Rietveld-compatible approaches. This routine was applied successfully to create and adapt a detailed microstructure model to the measured data of two stacking-faulted NiCl(OH) samples. The obtained microstructure models were supported by high-resolution scanning electron microscopy images.

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Language(s): eng - English
 Dates: 2015
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Internal
 Identifiers: eDoc: 713797
ISI: 000365774800015
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Title: Journal of Applied Crystallography
Source Genre: Journal
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Pages: 6 Volume / Issue: 48 Sequence Number: - Start / End Page: 1706 - 1718 Identifier: ISSN: 1600-5767