Neutron profile refinement of the structure of FeOCl and FeOCl(TTF)/sub 1/8. 5/
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-31-109-ENG-38
- OSTI ID:
- 7033002
- Journal Information:
- J. Am. Chem. Soc.; (United States), Vol. 108:25
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
IRON COMPOUNDS
CRYSTAL STRUCTURE
OXYCHLORIDES
TTF
BOND ANGLE
BOND LENGTHS
EXPERIMENTAL DATA
LATTICE PARAMETERS
MEDIUM TEMPERATURE
NEUTRON DIFFRACTION
ORDER PARAMETERS
POWDERS
SPACE GROUPS
CHLORINE COMPOUNDS
COHERENT SCATTERING
DATA
DIFFRACTION
DIMENSIONS
HALOGEN COMPOUNDS
HETEROCYCLIC COMPOUNDS
INFORMATION
LENGTH
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXYGEN COMPOUNDS
SCATTERING
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties