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 language | English (US) |
|---|---|
| Pages (from-to) | 7946-7951 |
| Number of pages | 6 |
| Journal | Journal of the American Chemical Society |
| Volume | 108 |
| Issue number | 25 |
| State | Published - 1986 |
| Externally published | Yes |
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Cite this
Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5 . / Kauzlarich, S. M.; Stanton, J. L.; Faber, J.; Averill, B. A.
In: Journal of the American Chemical Society, Vol. 108, No. 25, 1986, p. 7946-7951.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5
AU - Kauzlarich, S. M.
AU - Stanton, J. L.
AU - Faber, J.
AU - Averill, B. A.
PY - 1986
Y1 - 1986
N2 - 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).
AB - 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).
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UR - http://www.scopus.com/inward/citedby.url?scp=0000105077&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0000105077
VL - 108
SP - 7946
EP - 7951
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 25
ER -