Hostname: page-component-78c5997874-dh8gc Total loading time: 0 Render date: 2024-11-10T07:01:52.786Z Has data issue: false hasContentIssue false
  • English
  • Français

Diffraction studies from minerals to organics: lessons learned from materials analyses

Published online by Cambridge University Press:  17 November 2014

Pamela S. Whitfield
Pamela S. Whitfield*
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
*
a)Author to whom correspondence should be addressed. Electronic mail: whitfieldps@ornl.gov
Get access Rights & Permissions [Opens in a new window]

Abstract

In many ways, studies of materials and minerals by powder-diffraction techniques are complementary, with techniques honed in one field equally applicable to the other. Many of the example techniques described within this paper were developed for analysis of functional materials and subsequently applied to minerals. However, in a couple of cases, the study of new minerals was the initiation into techniques later used in materials-based studies. Hopefully they will show that the study of new minerals structures can provide opportunities to add new methodologies and approaches to future problems. In keeping with the Australian X-ray Analytical Association many of the examples have an Australian connection, the materials ranging from organics to battery materials.

Keywords

structure solutionmicrostructuremineralsbattery materials
Type
Technical Articles
Information
Powder Diffraction , Volume 29 , Issue S1 , December 2014 , pp. S2 - S7
Check for updates
Copyright
Copyright © International Centre for Diffraction Data 2014 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Altomare, A., Camalli, M., Cuocci, C., Giacovazzo, C., Moliternia, A., and Rizzi, R. (2009). “EXPO2009: structure solution by powder data in direct and reciprocal space,” J. Appl. Crystallogr. 42, 1197–1202.CrossRefGoogle Scholar
Baerlocher, C., Gramm, F., Massuger, L., McCusker, L. B., He, Z., Hovmoller, S., and Zoi, X. (2007). “Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping,” Science 315, 1113–1116.CrossRefGoogle ScholarPubMed
Bruker-AXS. (2008). TOPAS 4.2, Karlsruhe, Germany.Google Scholar
Cline, J. P., Leoni, M., Black, D., Henins, A., Bonevich, J. E., Whitfield, P. S., and Scardi, P. (2013). “Crystalline domain size and faulting in the new NIST SRM 1979 zinc oxide” Powder Diffr. 22, S2, S22–S32.Google Scholar
Cozzolino, A. F., Whitfield, P. S., and Vargas-Baca, I. (2010). “Supramolecular chromotropism of the crystalline phases of 4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole,” J. Am. Chem. Soc. 132, 17265–17270.CrossRefGoogle Scholar
David, W. I. F., Shankland, K., van de Streek, J., Pidcock, E., Motherwell, W. D. S., and Cole, J. C. (2006). “DASH: a program for crystal structure determination from powder diffraction data,” J. Appl. Crystallogr. 39, 910–915.CrossRefGoogle Scholar
Favre-Nicolin, V. and Cerny, R. (2002). “FOX, ‘free objects for crystallography;: a modular approach to ab initio structure determination from powder diffraction,” J. Appl. Crystallogr. 35, 734–743.CrossRefGoogle Scholar
Garman, E. F. (2010). “Radiation damage in macromolecular crystallography: what is it and why should we care?” Acta Crystallogr., D66, 339–351.Google Scholar
Le Bail, A., Duroy, H., and Fourquet, J. L. (1988). “Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction” Mater. Res. Bull. 23, 447–453.CrossRefGoogle Scholar
Ma, H., Bish, D. L., Wang, H-W., and Chipera, S. J. (2009). “Determination of the crystal structure of sanderite, MgSO4·2H2O by X-ray powder diffraction and the charge flipping method,” Am. Mineral. 94, 622–625.CrossRefGoogle Scholar
Mills, S. J., Groat, L. A., Wilson, S. A., Birch, W. D., Whitfield, P. S., and Raudsepp, M. (2008). “Angastonite, CaMgAl2(PO4)2(OH)4·7H2O: a new phosphate mineral from Angaston, South Australia,” Mineral. Mag. 72, 1011–1020.CrossRefGoogle Scholar
Mills, S. J., Whitfield, P. S., Kampf, A. R., Wilson, S. A., Dipple, G. M., Raudsepp, M., and Favreau, G. (2012). “Contribution to the crystallography of hydrotalcites: the crystal structures of woodallite and takovite,” J. Geosci. 58, 273–279.Google Scholar
Nickel, E. H., Robinson, B. W., and Mumme, W. G. (1993). “Widgiemoolthalite: the new Ni analogue of hydromagnesite from Western Australia,” Am. Mineral. 78, 819–821.Google Scholar
Oszlányi, G.Süto, A. (2004) “Ab initio structure solution by charge flipping,” Acta Cryst A 60, 134–141.CrossRefGoogle ScholarPubMed
Pawley, G. S. (1981). “Unit cell refinement from powder diffraction scans,” J. Appl. Crystallogr. 14, 357–361.CrossRefGoogle Scholar
Peterson, R. C. (2011). “Cranswickite MgSO4·4H2O, a new mineral from Calingasta, Argentina,” Am. Mineral. 96, 869–877.CrossRefGoogle Scholar
Warren, B. E. (1969). X-Ray Diffraction (Addison-Wesley Publishing Company, Reading, Mass, USA).Google Scholar
Whitfield, P. S., Niketic, S., Le Page, Y., and Davidson, I. D. (2006). “Investigating the nature of line broadening in electrochemically delithiated Li1.2Mn0.4Ni0.3Co0.1O2” Adv. X-Ray Anal. 49, 149–155.Google Scholar
Whitfield, P. S., Le Page, Y., Grice, J. D., Stanley, C. J., Jones, G. C., Rumsey, M. S., Blake, C., Roberts, A. C., Stirling, J. A. R., Carpenter, G. J. C. (2007). “LiNaSiB3O7(OH) - Novel Structure of the New Borosilicate Mineral Jadarite Determined from Laboratory Powder Diffraction Data,” Acta Cryst. B 63, 396–401.CrossRefGoogle ScholarPubMed
Whitfield, P. S., Mitchell, L. D., Le Page, Y., and Roberts, A. C. (2010a). “The crystal structure of strontiodresserite from laboratory powder diffraction data,” Powder Diffr. 25, 322–328.CrossRefGoogle Scholar
Whitfield, P. S., Davidson, I. J., Mitchell, L. D., Wilson, S. A., and Mills, S. J. (2010b). “Problem solving with the TOPAS macro language: corrections and constraints in simulated annealing and Rietveld refinement,” Mater. Sci. Forum 651, 11–25.CrossRefGoogle Scholar