Extended X-ray absorption fine structure (EXAFS) analysis of disorder and multiple-scattering in complex crystalline solids

Journal Article · Wed Apr 06 00:00:00 EDT 1994 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00086a026· OSTI ID:7019387

O'Day, P A; Brown, Jr, G E ^[1]; Rehr, J J; Zabinsky, S I ^[2]

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1. Stanford Univ., CA (United States)
2. Univ. of Washington, Seattle, WA (United States)

Quantitative determination of local atomic structure in complex materials using extended X-ray absorption fine structure (EXAFS) analysis was tested on eight inorganic compounds of known structure, including natural and synthetic crystalline solids, at ambient conditions. Our aim was to test the accuracy of experimental and theoretical EXAFS standard functions in determining the number of backscattering atoms (N) at a distance (R) beyond the ligating shell of the central absorber atom where effects from disorder, multiple-scattering, and overlapping shells of atoms may significantly influence the EXAFS spectra. These compounds have complicated structures compared to metals and contain Fe, Co, or Ni as the central absorbing atom and mixtures of second-row (C,O,F), third-row (Si, Cl), and fourth-row (Ca, Fe, Co, Ni) atoms as backscatters. Comparison of results using both experimental phase shift and amplitude functions (derived from the EXAFS spectra of the compounds) and those calculated from ab initio theory (using the computer code FEFF 5) shows that interatomic distances for single-scattering paths among metal atoms can be determined to within 0.02 A of values determined independently by X-ray diffraction up to a distance of 4 A from the central absorber by either method. 25 refs., 7 figs., 6 tabs.

• OSTI ID: 7019387
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 116:7; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400101 -- Activation
Nuclear Reaction
Radiometric & Radiochemical Procedures
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKALINE EARTH METAL COMPOUNDS
BACKSCATTERING
CALCIUM COMPOUNDS
COBALT COMPOUNDS
COHERENT SCATTERING
COMPUTERIZED SIMULATION
CRYSTALLOGRAPHY
DATA
DEBYE-WALLER FACTOR
DIFFRACTION
EXPERIMENTAL DATA
INFORMATION
INORGANIC COMPOUNDS
NICKEL COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
SCATTERING
SILICATES
SILICON COMPOUNDS
SIMULATION
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
X-RAY DIFFRACTION