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 'Orthoclase'
loop_
_publ_author_name
'Phillips M W'
'Ribbe P H'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 263
_journal_page_last 270
_publ_section_title
;
 The structures of monoclinic potassium-rich feldspars
 Note: variety adularia
;
_database_code_amcsd 313
_chemical_compound_source 'St. Gotthard, Switzerland'
_chemical_formula_sum '(Si2.98 Al1.02) (K.88 Na.12) O8'
_cell_length_a 8.545
_cell_length_b 12.967
_cell_length_c 7.201
_cell_angle_alpha 90.0
_cell_angle_beta 116.0
_cell_angle_gamma 90.0
_cell_volume 717.141
_exptl_crystal_density_diffrn  2.56
_symmetry_space_group_name_H-M 'C 1 2/m 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'
  '-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
_atom_site_occupancy
Si1   0.0093  0.1842  0.2243  0.6
Al1   0.0093  0.1842  0.2243  0.4
Si2   0.7078  0.1176  0.3445  0.89
Al2   0.7078  0.1176  0.3445  0.11
K   0.2834  0.0  0.1372  0.88
Na   0.2834  0.0  0.1372  0.12
OA(1)   0.0  0.1447  0.0  1.0
OA(2)   0.6339  0.0  0.2848  1.0
OB   0.8262  0.1449  0.228  1.0
OC   0.0339  0.3117  0.2585  1.0
OD   0.1821  0.1257  0.407  1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1   0.01225  0.01107  0.01061  -0.00151  0.00554  -0.00128
Al1   0.01225  0.01107  0.01061  -0.00151  0.00554  -0.00128
Si2   0.00986  0.00767  0.0104  0.0  0.00453  0.00085
Al2   0.00986  0.00767  0.0104  0.0  0.00453  0.00085
K   0.01942  0.03067  0.02716  0.0  0.00755  0.0
Na   0.01942  0.03067  0.02716  0.0  0.00755  0.0
OA(1)   0.0242  0.01789  0.0244  0.0  0.01234  0.0
OA(2)   0.01942  0.01193  0.02037  0.0  0.00428  0.0
OB   0.02301  0.02811  0.02653  -0.00252  0.01586  0.00085
OC   0.01703  0.01533  0.02016  -0.00303  0.00655  -0.00255
OD   0.02062  0.01704  0.01507  0.0005  0.00478  0.0017
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]