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X-Ray Diffraction Data for SnO2. An Illustration of the New Powder Data Evaluation Methods

Published online by Cambridge University Press:  10 January 2013

Gregory J. McCarthy  and
Jean M. Welton
Gregory J. McCarthy
Affiliation:
Departments of Chemistry and Geology, North Dakota State University, Fargo, ND 58105, U.S.A.
Jean M. Welton
Affiliation:
Departments of Chemistry and Geology, North Dakota State University, Fargo, ND 58105, U.S.A.
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Abstract

The Powder Diffraction File (PDF) X-ray diffraction pattern for SnO2 (cassiterite, syn), determined in the early 1950's at the National Bureau of Standards, was evaluated using the NBS*AIDS83 editorial review program and a calculated powder pattern. Systematic errors in d-spacings and relative intensities were attributed to the lack of an iterative least-squares refinement of unit cell parameters, to inadequate precision in reporting d-spacings, to poor sensitivity to high angle reflections, and to detector dead time. A new SnO2 pattern was prepared and used to illustrate criteria for evaluation of powder patterns. An R-Factor for quantifying agreement between observed and calculated relative intensities was utilized. The systematic errors in the earlier pattern occurred at higher angles and did not hinder its usefulness for identification purposes.

Type
Research Article
Information
Powder Diffraction , Volume 4 , Issue 3 , September 1989 , pp. 156 - 159
Copyright
Copyright © Cambridge University Press 1989

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References

Appleman, D.E. and Evans, H.T. (1973). Indexing and least-squares refinement of powder diffraction data. Report PB216188. U.S. Dept. of Commerce, National Technical Information Service, 5285 Port Royal Rd., Springfield VA 22151.Google Scholar
Bauer, W.H. (1956). Über die verfeinerung der kristallstrukturbestimmung einiger vertreter des rutiltyps: TiO2, SnO2, GeO2 und MgF2. Acta Crystallogr. 9, 515.CrossRefGoogle Scholar
Davis, B.L. and Smith, D.K. (1988). Tables of experimental reference intensity ratios. Pow. Diff. 3, 205–208.CrossRefGoogle Scholar
Garvey, R.G. (1986). LSUCRIPC Least-squares unit cell refinement with indexing on the personal computer. Pow. Diff. 1(1), 114.Google Scholar
Garvey, R.G. (1988). PDFEAPC. MS-DOS implementation of NBS*AIDS83, obtainable from the JCPDS-ICDD.Google Scholar
Hubbard, C.R. and Snyder, R.L. (1988). R.I.R. - Measurement and use in quantitative analysis. Pow. Diff. 3, 74–77.CrossRefGoogle Scholar
Jenkins, R. and Holomany, M. (1987). PC-PDF: a search/display system utilizing the CD-ROM and the complete Powder Diffraction File. Pow. Diff. 2, 215–219.CrossRefGoogle Scholar
Jenkins, R., Holomany, M. and Wong-Ng, W. (1987). On the need for users of the Powder Diffraction File to update regularly. Pow. Diff. 2, 84–87.CrossRefGoogle Scholar
McCarthy, G.J. (1988). Laboratory note: a LOTUS 1-2-3 spreadsheet to aid in data reduction for publication of X-ray powder diffraction data. Pow. Diff. 3, 39–40.CrossRefGoogle Scholar
McMurdie, H.F., Morris, M.C., Evans, E.H., Paretzkin, B., Wong-Ng, W. (1986). Methods of producing standard X-ray diffraction powder patterns. Pow. Diff., 1, 40–43.CrossRefGoogle Scholar
Mighell, A.D., Hubbard, C.R. and Stalick, J.K. (1981). NBS*AIDS80, A FORTRAN program for crystallographic data evaluation. NBS (U.S.) Technical Note 1141. Gaithersburg, MD; U.S. Department of Commerce.Google Scholar
Smith, D.K. and Smith, K.L. (1987). MICRO-POWD, Materials Data, Inc., Livermore, CA.Google Scholar
Smith, G.S. and Snyder, R.L. (1979). FN: A criterion for rating powder diffraction patterns and evaluating the reliability of powder pattern indexing. J. Appl. Crystallogr, 23, 60–65.CrossRefGoogle Scholar
Snyder, R.L. (1983). Accuracy in angle and intensity measurement in X-ray powder diffraction. In Advances in X-Ray Analysis, Vol. 26, pp. 1–9.CrossRefGoogle Scholar
Standard Reference Material 640a (1982). Replaced by Standard Reference Material 640b, Silicon Powder X-Ray Diffraction Standard (1987). Obtainable from the National Institute of Standards and Technology, Office of Standard Reference Materials.Google Scholar
Standard Reference Material 674 (1983). X-Ray Powder Diffraction Intensity Set. To obtain, see procedure above for SRM 640a.Google Scholar
Swanson, H.E. and Tatge, E. (1953). Standard X-ray diffraction powder patterns. Nat. Bur. Stand. (U.S.) Circ. 539, Vol. 1, 54–55.Google Scholar
Swanson, H.E., McMurdie, H.F., Morris, M.C. and Evans, E.H. (1967). Standard X-ray diffraction powder patterns. Nat. Bur. Stand. (U.S.) Monog. 25, Sect. 5, p. iv (Errata).Google Scholar
Wong-Ng, W., Hubbard, C.R., Stalick, J.K. and Evans, E.H. (1988). Computerization of the ICDD powder diffraction database and critical review of sets 1 to 32. Pow. Diff. 3, 12–18.CrossRefGoogle Scholar