| REPORT |
INCLUDES |
| Diffraction Data
Acquisition Report |
Sample preparation for
diffraction experiment, experimental conditions, diffraction raw data file
in original and ASCII formats, a figure of diffraction pattern |
| Phase Identification
Report |
Sample preparation for
diffraction experiment, experimental conditions, diffraction raw data file
in original and ASCII formats, a figure of diffraction pattern showing
identified phases with legends and a table with phases present in sample |
| Quantitative Phase
Analysis Report |
Sample preparation for
diffraction experiment, experimental conditions, diffraction raw data file
in original and ASCII formats, a figure of diffraction pattern showing
identified phases with legends and a table with phases present in sample,
a table and a graph with quantitative phase analysis results |
| Ab initio Structure
Determination Report |
Sample preparation for
diffraction experiment, experimental conditions, diffraction raw data file
in original and ASCII formats, table of crystallographic data (unit cell,
space group, extracted structure factor amplitudes), structure solution
method, structure refinement method, coordinates of atoms and thermal
parameters, final Rietveld plot and table of agreement factors, two
figures of the structure: asymmetric unit and ball-stick or polyhedral
representation of the structure. |
| Rietveld Structure
Refinement Report |
Sample preparation for
diffraction experiment, experimental conditions, diffraction raw data file
in original and ASCII formats, table of crystallographic data, structure
refinement method, coordinates of atoms and thermal parameters, final
Rietveld plot and table of agreement factors, two figures of the
structure: asymmetric unit and ball-stick or polyhedral representation of
the structure. |
| Single Crystal
Structure Determination Report |
Everything you
need for reporting or publishing purposes: Experimental conditions, data
files, structure solution and refinement results in CIF format, tables and
graphical representation of structure |
