Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Select a Structure File
Pt: Platinum
    Crystal Structures 1963
Pt: Platinum
    Philosophical Magazine 1933
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1927
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1926
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physik 1923
Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Pyrophyllite'
loop_
_publ_author_name
'Wardle R'
'Brindley G W'
_journal_name_full 'American Mineralogist'
_journal_volume 57
_journal_year 1972
_journal_page_first 732
_journal_page_last 750
_publ_section_title
;
 The crystal structures of pyrophyllite, 1Tc, and of its dehydroxylate
 Note: this is polytype pyrophyllite-1Tc
;
_database_code_amcsd 286
_chemical_formula_sum 'Al2 Si4 O11'
_cell_length_a 5.1919
_cell_length_b 9.1224
_cell_length_c 9.499
_cell_angle_alpha 91.17
_cell_angle_beta 100.21
_cell_angle_gamma 88.62
_cell_volume 442.585
_exptl_crystal_density_diffrn  2.569
_symmetry_space_group_name_H-M 'C -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al   0.552  0.149  0.0
Si1   0.225  0.486  0.286
Si2   0.749  0.312  0.286
O1   0.25  0.25  0.0
O2   0.123  0.492  0.115
O3   0.728  0.292  0.115
O4   0.037  0.378  0.355
O5   0.717  0.152  0.355
O6   0.522  0.425  0.32
Download Results
File Link Crystal Site/File Type
feff_tetrametallic_cubane_1420428_upd.cif_Cu1_K.inp   Cu[0.90315,0.22185,0.14379]
feff_tetrametallic_cubane_1420428_upd.cif_Cu2_K.inp   Cu[0.87151,0.16407,0.26933]
feff_tetrametallic_cubane_1420428_upd.cif_Cu3_K.inp   Cu[0.12974,0.28553,0.2647]
feff_tetrametallic_cubane_1420428_upd.cif_Cu4_K.inp   Cu[0.9775,0.40998,0.25884]