Article
Licensed
Unlicensed
Requires Authentication
Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6
-
Luca Bindi
Published/Copyright:
April 1, 2015
Abstract
During structure solution of Ag-, Cu-bearing minerals it is quite common to observe disorder. Ag+ and Cu+, indeed, can occur in different, but overlapping sites. The typical way to deal with these kind of minerals in structure determination is to use a split-atom model. This approach, however, has several disadvantages and may give rise to ambiguities. A solution to the problem can be the use of higher order tensor elements in the expression of the structure factors (the .non-harmonic approach.). This alternative approach gives, in cases of highly overlapping electron densities, an equivalent description of the split-atom model.
The non-harmonic approach based upon a Gram-Charlier development of the atomic displacement factors can be useful in mineral sciences for the determination of still unknown structures. In addition, such an approach can be used to refine known structures with suspiciously high R values and/or high isotropic displacement parameters for the silver or copper atoms. As an example of the application of this method, we have reinvestigated the crystal structure of samsonite, Ag4MnSb2S6.
Received: 2006-6-23
Accepted: 2006-12-22
Published Online: 2015-4-1
Published in Print: 2007-5-1
© 2015 by Walter de Gruyter Berlin/Boston
You are currently not able to access this content.
You are currently not able to access this content.
Articles in the same Issue
- Single-crystal FTIR and X-ray study of vishnevite, ideally [Na6(SO4)][Na2(H2O)2](Si6Al6O24)
- Crystallographic texture and microstructure of terebratulide brachiopod shell calcite: An optimized materials design with hierarchical architecture
- High-temperature phase relations and topological constraints in the quaternary system MgO-Al2O3-SiO2-Cr2O3: An experimental study
- Tilt and buckling modes, and acoustic anisotropy in layers with post-perovskite connectivity
- Optical absorption study of natural garnets of almandine-skiagite composition showing intervalence Fe2+ + Fe3+ → Fe3+ + Fe2+ charge-transfer transition
- Deriving formation constants for aqueous metal complexes from XANES spectra: Zn2+ and Fe2+ chloride complexes in hypersaline solutions
- Birnessite polytype systematics and identiÞ cation by powder X-ray diffraction
- Improved measurement of fission-track annealing in apatite using c-axis projection
- Improved modeling of fission-track annealing in apatite
- Intercalibration of FTIR and SIMS for hydrogen measurements in glasses and nominally anhydrous minerals
- Order and miscibility in the otavite–magnesite solid solution
- An infrared investigation of the otavite-magnesite solid solution
- Partitioning of calcium, magnesium, and transition metals between olivine and melt governed by the structure of the silicate melt at ambient pressure
- The geometric effects of VFe2+ for VMg substitution on the crystal structures of the grandidierite-ominelite series
- The iron oxidation state of garnet by electron microprobe: Its determination with the flank method combined with major-element analysis
- Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6
- Superstructure of Challis mordenite with doubled monoclinic unit cell
- Biopyribole evolution during tremolite synthesis from dolomite and quartz in CO2-H2O fluid
- The evolution of diamond morphology in the process of dissolution: Experimental data
- The pearceite-polybasite group of minerals: Crystal chemistry and new nomenclature rules
- Determination of layer stacking microstructures and intralayer transition of illite polytypes by high-resolution transmission electron microscopy (HRTEM)
- Structural behavior of Al3+ in peralkaline, metaluminous, and peraluminous silicate melts and glasses at ambient pressure
- The crystal structure of ingersonite, Ca3Mn2+Sb45+O14, and its relationships with pyrochlore
- Chemical composition, statistical analysis of the unit cell, and electrostatic modeling of the structure of Al-saturated chlorite from metamorphosed rocks
- XANES study of the oxidation state of Cr in lower mantle phases: Periclase and magnesium silicate perovskite
- Crystal chemistry of hydration in aluminous orthopyroxene
Articles in the same Issue
- Single-crystal FTIR and X-ray study of vishnevite, ideally [Na6(SO4)][Na2(H2O)2](Si6Al6O24)
- Crystallographic texture and microstructure of terebratulide brachiopod shell calcite: An optimized materials design with hierarchical architecture
- High-temperature phase relations and topological constraints in the quaternary system MgO-Al2O3-SiO2-Cr2O3: An experimental study
- Tilt and buckling modes, and acoustic anisotropy in layers with post-perovskite connectivity
- Optical absorption study of natural garnets of almandine-skiagite composition showing intervalence Fe2+ + Fe3+ → Fe3+ + Fe2+ charge-transfer transition
- Deriving formation constants for aqueous metal complexes from XANES spectra: Zn2+ and Fe2+ chloride complexes in hypersaline solutions
- Birnessite polytype systematics and identiÞ cation by powder X-ray diffraction
- Improved measurement of fission-track annealing in apatite using c-axis projection
- Improved modeling of fission-track annealing in apatite
- Intercalibration of FTIR and SIMS for hydrogen measurements in glasses and nominally anhydrous minerals
- Order and miscibility in the otavite–magnesite solid solution
- An infrared investigation of the otavite-magnesite solid solution
- Partitioning of calcium, magnesium, and transition metals between olivine and melt governed by the structure of the silicate melt at ambient pressure
- The geometric effects of VFe2+ for VMg substitution on the crystal structures of the grandidierite-ominelite series
- The iron oxidation state of garnet by electron microprobe: Its determination with the flank method combined with major-element analysis
- Gram-Charlier development of the atomic displacement factors into mineral structures: The case of samsonite, Ag4MnSb2S6
- Superstructure of Challis mordenite with doubled monoclinic unit cell
- Biopyribole evolution during tremolite synthesis from dolomite and quartz in CO2-H2O fluid
- The evolution of diamond morphology in the process of dissolution: Experimental data
- The pearceite-polybasite group of minerals: Crystal chemistry and new nomenclature rules
- Determination of layer stacking microstructures and intralayer transition of illite polytypes by high-resolution transmission electron microscopy (HRTEM)
- Structural behavior of Al3+ in peralkaline, metaluminous, and peraluminous silicate melts and glasses at ambient pressure
- The crystal structure of ingersonite, Ca3Mn2+Sb45+O14, and its relationships with pyrochlore
- Chemical composition, statistical analysis of the unit cell, and electrostatic modeling of the structure of Al-saturated chlorite from metamorphosed rocks
- XANES study of the oxidation state of Cr in lower mantle phases: Periclase and magnesium silicate perovskite
- Crystal chemistry of hydration in aluminous orthopyroxene
