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

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 journal › Article › peer-review

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, R_w = 0.0248 (R_expected = 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, R_w = 0.0289, and R_expected = 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

ASJC Scopus subject areas

Chemistry(all)

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@article{0d5ba08a666e4be48b1804185e60dcef,

title = "Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5 ",

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) {\AA}, b = 7.9096 (1) {\AA}, and c = 3.3010 (1) {\AA}. 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) {\AA}, b = 3.341 (2) {\AA}, and c = 25.97 (2) {\AA}, 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).",

author = "Kauzlarich, {S. M.} and Stanton, {J. L.} and J. Faber and Averill, {B. A.}",

year = "1986",

language = "English (US)",

volume = "108",

pages = "7946--7951",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "25",

}

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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