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

31 Citations (Scopus)

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

Fingerprint

Rietveld refinement
Neutrons
Neutron diffraction
Least-Squares Analysis
Powders
Diffraction patterns
Diffraction
Neutron Diffraction
Molecules
Temperature

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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.

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 journalArticle

Kauzlarich, SM, Stanton, JL, Faber, J & Averill, BA 1986, 'Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5 ', Journal of the American Chemical Society, vol. 108, no. 25, pp. 7946-7951.
Kauzlarich, S. M. ; Stanton, J. L. ; Faber, J. ; Averill, B. A. / Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)1/8.5 In: Journal of the American Chemical Society. 1986 ; Vol. 108, No. 25. pp. 7946-7951.
@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).

UR - http://www.scopus.com/inward/record.url?scp=0000105077&partnerID=8YFLogxK

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 -