6533b86efe1ef96bd12cb27f
RESEARCH PRODUCT
A tangent formula derived from Patterson-function arguments. VII. Solution of inorganic structures from powder data with accidental overlap
José María AmigóJordi RiusM. M. ReventósLuis E. OchandoCarlos MiravitllesXavier Torrellessubject
Work (thermodynamics)CrystallinityChemistryTangentMineralogyThermodynamicsPatterson functionField (mathematics)Crystal structureFunction (mathematics)General Biochemistry Genetics and Molecular BiologyPowder diffractiondescription
Accidental overlap constitutes one of the principal limitations for the solution of crystal structures from powder diffraction data, since it reduces the number of available intensities for direct-methods application. In this work, the field of application of the direct-methods sum function is extended to cope with powder patterns with relatively large amounts of accidental overlap. This is achieved by refining not only the phases of the structure factors but also the estimated intensities of the severely overlapped peaks during the structure solution process. This procedure has been specifically devised for inorganic compounds with uncertain cell contents and with probable severe atomic disorder, a situation often found when studying complex minerals with limited crystallinity. It has been successfully applied to the solution of the previously unknown crystal structure of the mineral tinticite. Finally, an estimation of the smallest ratio (number of observations to number of variables) for the procedure to be successful is given.
year | journal | country | edition | language |
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2000-10-01 | Journal of Applied Crystallography |