From 2b06bb8d411882feed739c896633ea78b3f9ebb4 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 09:00:42 +0000 Subject: [PATCH] Update 2 files - /cif files/Diamant.cif - /README.md --- README.md | 2 +- cif files/Diamant.cif | 231 ++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 232 insertions(+), 1 deletion(-) create mode 100644 cif files/Diamant.cif diff --git a/README.md b/README.md index f907007..3b80f6b 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 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) diff --git a/cif files/Diamant.cif b/cif files/Diamant.cif new file mode 100644 index 0000000..9331215 --- /dev/null +++ b/cif files/Diamant.cif @@ -0,0 +1,231 @@ +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' + '1/2-z,1/2+x,-y' + '1/2-z,+x,1/2-y' + '3/4+y,3/4-z,1/4+x' + '3/4+y,1/4-z,3/4+x' + '1/4+y,3/4-z,3/4+x' + '1/4+y,1/4-z,1/4+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' + '1/2+x,-z,1/2-y' + '1/2+x,1/2-z,-y' + '+x,-z,-y' + '+x,1/2-z,1/2-y' + '3/4-z,3/4+y,1/4+x' + '3/4-z,1/4+y,3/4+x' + '1/4-z,3/4+y,3/4+x' + '1/4-z,1/4+y,1/4+x' + '1/2+y,-x,1/2-z' + '1/2+y,1/2-x,-z' + '+y,-x,-z' + '+y,1/2-x,1/2-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' + '1/2+z,-y,1/2-x' + '1/2+z,1/2-y,-x' + '+z,-y,-x' + '+z,1/2-y,1/2-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' + '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' + '1/2-z,1/2-x,+y' + '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' + 'y,1/2-z,1/2-x' + '1/2+y,-z,1/2-x' + '1/2+y,1/2-z,-x' + '1/4-x,3/4+y,3/4+z' + '1/4-x,1/4+y,1/4+z' + '3/4-x,3/4+y,1/4+z' + '3/4-x,1/4+y,3/4+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,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' + '-z,1/2+y,1/2-x' + '-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' + '-x,-z,y' + '-x,1/2-z,1/2+y' + '1/2-x,-z,1/2+y' + '1/2-x,1/2-z,y' + '3/4+z,3/4+y,1/4-x' + '3/4+z,1/4+y,3/4-x' + '1/4+z,3/4+y,3/4-x' + '1/4+z,1/4+y,1/4-x' + '-y,-x,z' + '-y,1/2-x,1/2+z' + '1/2-y,-x,1/2+z' + '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' + '1/2-z,-y,1/2+x' + '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' + '1/4+y,1/4+x,1/4-z' + '1/4-z,1/4-x,1/4-y' + '1/4-z,3/4-x,3/4-y' + '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 + -- GitLab