From a22003c322afc5b637375a9396e946733da1c52f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Gr=C3=B6ne=2C=20Tjark=20Leon=20Raphael?= <tjark.leon.raphael.groene@uni-hamburg.de> Date: Tue, 15 Apr 2025 09:02:47 +0000 Subject: [PATCH] Update 2 files - /cif files/Zninkblende.cif - /README.md --- README.md | 2 +- cif files/Zninkblende.cif | 168 ++++++++++++++++++++++++++++++++++++++ 2 files changed, 169 insertions(+), 1 deletion(-) create mode 100644 cif files/Zninkblende.cif diff --git a/README.md b/README.md index 3b80f6b..b8d699e 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ ## Aufgabe – Reflexe und Gitterebenen -Laden Sie für diese Aufgabe die Dateien Zinkblende.cif, [Diamant.cif](cif files/Diamant.cif) und Zinkblende_exp.dat herunter. +Laden Sie für diese Aufgabe die Dateien [Zinkblende.cif](cif files/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) diff --git a/cif files/Zninkblende.cif b/cif files/Zninkblende.cif new file mode 100644 index 0000000..5201837 --- /dev/null +++ b/cif files/Zninkblende.cif @@ -0,0 +1,168 @@ +#------------------------------------------------------------------------------ +#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $ +#$Revision: 202022 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100043.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/ +# +# All data on this site have been placed in the public domain by the +# contributors. +# +data_1100043 +loop_ +_publ_author_name +'Jumpertz, E. A.' +_publ_section_title +; + Electron-density distribution in zinc blende +; +_journal_name_full +; + Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie +; +_journal_page_first 419 +_journal_page_last 425 +_journal_volume 59 +_journal_year 1955 +_chemical_formula_sum 'S Zn' +_chemical_name_mineral Sphalerite +_chemical_name_systematic 'Zinc sulfide' +_space_group_IT_number 216 +_symmetry_cell_setting cubic +_symmetry_Int_Tables_number 216 +_symmetry_space_group_name_Hall 'F -4 2 3' +_symmetry_space_group_name_H-M 'F -4 3 m' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_formula_units_Z 4 +_cell_length_a 5.4145(90) +_cell_length_b 5.4145(90) +_cell_length_c 5.4145(90) +_cell_volume 158.7 +_exptl_crystal_density_meas 3.9 +_cod_database_code 1100043 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +y,z,x +z,x,y +x,z,y +y,x,z +z,y,x +x,-y,-z +y,-z,-x +z,-x,-y +x,-z,-y +y,-x,-z +z,-y,-x +-x,y,-z +-y,z,-x +-z,x,-y +-x,z,-y +-y,x,-z +-z,y,-x +-x,-y,z +-y,-z,x +-z,-x,y +-x,-z,y +-y,-x,z +-z,-y,x +x,1/2+y,1/2+z +1/2+x,y,1/2+z +1/2+x,1/2+y,z +y,1/2+z,1/2+x +1/2+y,z,1/2+x +1/2+y,1/2+z,x +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +x,1/2+z,1/2+y +1/2+x,z,1/2+y +1/2+x,1/2+z,y +y,1/2+x,1/2+z +1/2+y,x,1/2+z +1/2+y,1/2+x,z +z,1/2+y,1/2+x +1/2+z,y,1/2+x +1/2+z,1/2+y,x +x,1/2-y,1/2-z +1/2+x,-y,1/2-z +1/2+x,1/2-y,-z +y,1/2-z,1/2-x +1/2+y,-z,1/2-x +1/2+y,1/2-z,-x +z,1/2-x,1/2-y +1/2+z,-x,1/2-y +1/2+z,1/2-x,-y +x,1/2-z,1/2-y +1/2+x,-z,1/2-y +1/2+x,1/2-z,-y +y,1/2-x,1/2-z +1/2+y,-x,1/2-z +1/2+y,1/2-x,-z +z,1/2-y,1/2-x +1/2+z,-y,1/2-x +1/2+z,1/2-y,-x +-x,1/2+y,1/2-z +1/2-x,y,1/2-z +1/2-x,1/2+y,-z +-y,1/2+z,1/2-x +1/2-y,z,1/2-x +1/2-y,1/2+z,-x +-z,1/2+x,1/2-y +1/2-z,x,1/2-y +1/2-z,1/2+x,-y +-x,1/2+z,1/2-y +1/2-x,z,1/2-y +1/2-x,1/2+z,-y +-y,1/2+x,1/2-z +1/2-y,x,1/2-z +1/2-y,1/2+x,-z +-z,1/2+y,1/2-x +1/2-z,y,1/2-x +1/2-z,1/2+y,-x +-x,1/2-y,1/2+z +1/2-x,-y,1/2+z +1/2-x,1/2-y,z +-y,1/2-z,1/2+x +1/2-y,-z,1/2+x +1/2-y,1/2-z,x +-z,1/2-x,1/2+y +1/2-z,-x,1/2+y +1/2-z,1/2-x,y +-x,1/2-z,1/2+y +1/2-x,-z,1/2+y +1/2-x,1/2-z,y +-y,1/2-x,1/2+z +1/2-y,-x,1/2+z +1/2-y,1/2-x,z +-z,1/2-y,1/2+x +1/2-z,-y,1/2+x +1/2-z,1/2-y,x +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_occupancy +_atom_site_attached_hydrogens +_atom_site_calc_flag +Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d +S1 S2- 4 c 0.25 0.25 0.25 1. 0 d +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Zn2+ 2.000 +S2- -2.000 +loop_ +_cod_related_entry_id +_cod_related_entry_database +_cod_related_entry_code +1 MPOD 1000125 +2 MPOD 1000146 -- GitLab