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 'Wodginite'
loop_
_publ_author_name
'Graham J'
'Thornber M R'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 1040
_journal_page_last 1044
_publ_section_title
;
 The crystal chemistry of complex niobium and tantalum oxides II. Composition and
 structure of wodginite
 from Wodgina, Australia
;
_database_code_amcsd 419
_chemical_formula_sum 'Ta2.12 Sn.47 Fe.01 Nb.3 Mn O8'
_cell_length_a 9.53
_cell_length_b 11.49
_cell_length_c 5.098
_cell_angle_alpha 90.0
_cell_angle_beta 91.21
_cell_angle_gamma 90.0
_cell_volume 558.105
_exptl_crystal_density_diffrn  7.745
_symmetry_space_group_name_H-M 'C 1 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ta   0.375  0.414  0.25  1.0  0.00507
Ta1   0.375  0.089  0.75  0.42  0.01013
Sn1   0.375  0.089  0.75  0.47  0.01013
Fe1   0.375  0.089  0.75  0.01  0.01013
Ta2   0.125  0.169  0.25  0.7  0.01013
Nb2   0.125  0.169  0.25  0.3  0.01013
Mn   0.125  0.343  0.75  1.0  0.00887
O1   0.255  0.085  0.088  1.0  2.0
O2   0.507  0.438  0.908  1.0  2.0
O3   0.266  0.428  0.555  1.0  2.0
O4   0.491  0.051  0.448  1.0  2.0
O5   0.256  0.296  0.102  1.0  2.0
O6   0.525  0.183  0.884  1.0  2.0
O7   0.247  0.192  0.577  1.0  2.0
O8   0.525  0.312  0.406  1.0  2.0
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]