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Commit 2b06bb8d authored by Gröne, Tjark Leon Raphael's avatar Gröne, Tjark Leon Raphael
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- /cif files/Diamant.cif
- /README.md
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## Aufgabe – Reflexe und Gitterebenen
Laden Sie für diese Aufgabe die Dateien Zinkblende.cif, Diamant.cif und Zinkblende_exp.dat herunter.
Laden Sie für diese Aufgabe die Dateien Zinkblende.cif, [Diamant.cif](cif files/Diamant.cif) und Zinkblende_exp.dat herunter.
- a) Importieren Sie in Vesta (https://jp-minerals.org/vesta/en/download.html) die Zinkblende Struktur, erweitern sie die Einheitszellen in x,y und z auf 3 Einheiten und simulieren Sie das Beugungsmuster (PXRD) mit der Wellenlänge von Cu Kalpha lambda=1.54059 Ang. Zeichnen Sie zusätzlich zu den ersten 3 Peaks (2 theta = 28.53 ° , 33.06 ° und 47.45 °) im PXRD jeweils 1 zugehörigen Reflex ein indem sie in Vesta zwei Gitterebenen bei n*d und (n+1)*d. Wählen Sie für diese Ebenen zur besseren Darstellung 5 < n < 20.
Exportieren sie das Beugungsmuster für d)
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cif files/Diamant.cif 0 → 100644
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data_global
_chemical_name_mineral 'Diamond'
loop_
_publ_author_name
'Hom T'
'Kiszenick W'
'Post B'
_journal_name_full 'Journal of Applied Crystallography'
_journal_volume 8
_journal_year 1975
_journal_page_first 457
_journal_page_last 458
_publ_section_title
;
Accurate lattice constants from multiple reflection mesurements II.
lattice constants of germanium, silicon and diamond
Sample: at T = 25 C
;
_database_code_amcsd 0012842
_chemical_compound_source 'unknown'
_chemical_formula_sum 'C'
_cell_length_a 3.566986
_cell_length_b 3.566986
_cell_length_c 3.55986
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 45.293
_exptl_crystal_density_diffrn 3.523
_symmetry_space_group_name_H-M 'F d 3 m'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,1/2+y,1/2+z'
'1/2+x,y,1/2+z'
'1/2+x,1/2+y,z'
'3/4+z,3/4-x,1/4+y'
'3/4+z,1/4-x,3/4+y'
'1/4+z,3/4-x,3/4+y'
'1/4+z,1/4-x,1/4+y'
'-y,1/2+z,1/2-x'
'-y,+z,-x'
'1/2-y,1/2+z,-x'
'1/2-y,+z,1/2-x'
'3/4+x,3/4-y,1/4+z'
'3/4+x,1/4-y,3/4+z'
'1/4+x,3/4-y,3/4+z'
'1/4+x,1/4-y,1/4+z'
'-z,1/2+x,1/2-y'
'-z,+x,-y'
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'1/4+y,3/4-z,3/4+x'
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'-x,1/2+y,1/2-z'
'-x,+y,-z'
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'1/4-z,1/4+y,1/4+x'
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'+y,-x,-z'
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'1/4-x,1/4+z,1/4+y'
'1/2+z,-y,1/2-x'
'1/2+z,1/2-y,-x'
'+z,-y,-x'
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'3/4-y,3/4+x,1/4+z'
'3/4-y,1/4+x,3/4+z'
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'1/4-y,1/4+x,1/4+z'
'x,1/2+z,1/2+y'
'x,+z,+y'
'1/2+x,1/2+z,+y'
'1/2+x,+z,1/2+y'
'1/4-z,3/4-y,3/4-x'
'1/4-z,1/4-y,1/4-x'
'3/4-z,3/4-y,1/4-x'
'3/4-z,1/4-y,3/4-x'
'y,1/2+x,1/2+z'
'y,+x,+z'
'1/2+y,1/2+x,+z'
'1/2+y,+x,1/2+z'
'1/4-x,3/4-z,3/4-y'
'1/4-x,1/4-z,1/4-y'
'3/4-x,3/4-z,1/4-y'
'3/4-x,1/4-z,3/4-y'
'z,1/2+y,1/2+x'
'z,+y,+x'
'1/2+z,1/2+y,+x'
'1/2+z,+y,1/2+x'
'1/4-y,3/4-x,3/4-z'
'1/4-y,1/4-x,1/4-z'
'3/4-y,3/4-x,1/4-z'
'3/4-y,1/4-x,3/4-z'
'3/4+z,1/4+x,3/4-y'
'3/4+z,3/4+x,1/4-y'
'1/4+z,1/4+x,1/4-y'
'1/4+z,3/4+x,3/4-y'
'-y,1/2-z,1/2+x'
'-y,-z,+x'
'1/2-y,1/2-z,+x'
'1/2-y,-z,1/2+x'
'3/4+x,1/4+y,3/4-z'
'3/4+x,3/4+y,1/4-z'
'1/4+x,1/4+y,1/4-z'
'1/4+x,3/4+y,3/4-z'
'-z,1/2-x,1/2+y'
'-z,-x,+y'
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'1/2-z,-x,1/2+y'
'3/4+y,1/4+z,3/4-x'
'3/4+y,3/4+z,1/4-x'
'1/4+y,1/4+z,1/4-x'
'1/4+y,3/4+z,3/4-x'
'-x,1/2-y,1/2+z'
'-x,-y,+z'
'1/2-x,1/2-y,+z'
'1/2-x,-y,1/2+z'
'1/4-z,3/4+x,3/4+y'
'1/4-z,1/4+x,1/4+y'
'3/4-z,3/4+x,1/4+y'
'3/4-z,1/4+x,3/4+y'
'y,-z,-x'
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'1/2+y,1/2-z,-x'
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'z,-x,-y'
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'1/2+z,-x,1/2-y'
'1/2+z,1/2-x,-y'
'1/4-y,3/4+z,3/4+x'
'1/4-y,1/4+z,1/4+x'
'3/4-y,3/4+z,1/4+x'
'3/4-y,1/4+z,3/4+x'
'x,-y,-z'
'x,1/2-y,1/2-z'
'1/2+x,-y,1/2-z'
'1/2+x,1/2-y,-z'
'1/2-x,1/2+z,-y'
'1/2-x,+z,1/2-y'
'-x,1/2+z,1/2-y'
'-x,+z,-y'
'1/4+z,3/4-y,3/4+x'
'1/4+z,1/4-y,1/4+x'
'3/4+z,3/4-y,1/4+x'
'3/4+z,1/4-y,3/4+x'
'1/2-y,1/2+x,-z'
'1/2-y,+x,1/2-z'
'-y,1/2+x,1/2-z'
'-y,+x,-z'
'1/4+x,3/4-z,3/4+y'
'1/4+x,1/4-z,1/4+y'
'3/4+x,3/4-z,1/4+y'
'3/4+x,1/4-z,3/4+y'
'1/2-z,1/2+y,-x'
'1/2-z,+y,1/2-x'
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'-z,+y,-x'
'1/4+y,3/4-x,3/4+z'
'1/4+y,1/4-x,1/4+z'
'3/4+y,3/4-x,1/4+z'
'3/4+y,1/4-x,3/4+z'
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'1/4+z,3/4+y,3/4-x'
'1/4+z,1/4+y,1/4-x'
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'-y,1/2-x,1/2+z'
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'1/2-y,1/2-x,z'
'3/4+x,3/4+z,1/4-y'
'3/4+x,1/4+z,3/4-y'
'1/4+x,3/4+z,3/4-y'
'1/4+x,1/4+z,1/4-y'
'-z,-y,x'
'-z,1/2-y,1/2+x'
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'1/2-z,1/2-y,x'
'3/4+y,3/4+x,1/4-z'
'3/4+y,1/4+x,3/4-z'
'1/4+y,3/4+x,3/4-z'
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'1/4-z,1/4-x,1/4-y'
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'3/4-z,1/4-x,3/4-y'
'3/4-z,3/4-x,1/4-y'
'y,z,x'
'y,1/2+z,1/2+x'
'1/2+y,z,1/2+x'
'1/2+y,1/2+z,x'
'1/4-x,1/4-y,1/4-z'
'1/4-x,3/4-y,3/4-z'
'3/4-x,1/4-y,3/4-z'
'3/4-x,3/4-y,1/4-z'
'z,x,y'
'z,1/2+x,1/2+y'
'1/2+z,x,1/2+y'
'1/2+z,1/2+x,y'
'1/4-y,1/4-z,1/4-x'
'1/4-y,3/4-z,3/4-x'
'3/4-y,1/4-z,3/4-x'
'3/4-y,3/4-z,1/4-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C 0.00000 0.00000 0.00000
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