Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5

S. M. Kauzlarich, J. L. Stanton, J. Faber, B. A. Averill

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

Neutron diffraction studies on powder samples of FeOCl and FeOCl(TTF)1/8.5 establish that TTF intercalated into FeOCl contributes to the diffraction pattern and exhibits long-range order. Room-temperature time-of-flight diffraction results are reported. The structure of FeOCl was refined in a space group Pmnm with a = 3.7730 (1) Å, b = 7.9096 (1) Å, and c = 3.3010 (1) Å. Least-squares Rietveld refinement (21 parameters, 3296 degrees of freedom) yielded R = 0.0169, Rw = 0.0248 (Rexpected = 0.0115). The structure of FeOCl(TTF)1/8.5 was refined in space group Immm with a = 3.784 (2) Å, b = 3.341 (2) Å, and c = 25.97 (2) Å, using a model in which the TTF molecules lie in the bc plane, with equal occupancy of the four possible sites, to give R = 0.0203, Rw = 0.0289, and Rexpected = 0.0111 (28 parameters, 1894 degrees of freedom).

Original languageEnglish (US)
Pages (from-to)7946-7951
Number of pages6
JournalJournal of the American Chemical Society
Volume108
Issue number25
StatePublished - 1986
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)

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    Kauzlarich, S. M., Stanton, J. L., Faber, J., & Averill, B. A. (1986). Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5 Journal of the American Chemical Society, 108(25), 7946-7951.