Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)/sub 1/8. 5/

Journal Article · Wed Dec 10 04:00:00 EST 1986 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00285a011· OSTI ID:7033002

Kauzlarich, S M; Stanton, J L; Faber, J Jr; Averill, B A

Neutron diffraction studies on powder samples of FeOCl and FeOCl(TTF)/sub 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) A, b = 7.9096 (1) A, and c = 3.3010 (1) A. Least-squares Rietveld refinement (21 parameters, 3296 degrees of freedom) yielded R = 0.0169, R/sub w/ = 0.0248 (R/sub expected/ = 0.0115). The structure of FeOCl(TTF)/sub 1/8.5/ was refined in space group Immm with a = 3.784 (2) A, b = 3.341 (2) A, and c = 25.97 (2) A, 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/sub w/ = 0.0289, and R/sub expected/ = 0.0111 (28 parameters, 1894 degrees of freedom).

• Research Organization: Univ. of Virginia, Charlottesville
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 7033002
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 108:25; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BOND ANGLE
BOND LENGTHS
CHLORINE COMPOUNDS
COHERENT SCATTERING
CRYSTAL STRUCTURE
DATA
DIFFRACTION
DIMENSIONS
EXPERIMENTAL DATA
HALOGEN COMPOUNDS
HETEROCYCLIC COMPOUNDS
INFORMATION
IRON COMPOUNDS
LATTICE PARAMETERS
LENGTH
MEDIUM TEMPERATURE
NEUTRON DIFFRACTION
NUMERICAL DATA
ORDER PARAMETERS
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXYCHLORIDES
OXYGEN COMPOUNDS
POWDERS
SCATTERING
SPACE GROUPS
TRANSITION ELEMENT COMPOUNDS
TTF