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 'Vermiculite'
loop_
_publ_author_name
'Kanamaru F'
'Vand V'
_journal_name_full 'American Mineralogist'
_journal_volume 55
_journal_year 1970
_journal_page_first 1550
_journal_page_last 1561
_publ_section_title
;
 The crystal structure of a clay-organic complex of 6-amino hexanoic acid and
 vermiculite
;
_database_code_amcsd 213
_chemical_formula_sum 'Mg2.37 Fe.48 Al1.43 Si2.72 O16 C12 N2 H2'
_cell_length_a 5.33
_cell_length_b 9.18
_cell_length_c 17.45
_cell_angle_alpha 90.0
_cell_angle_beta 97.0
_cell_angle_gamma 90.0
_cell_volume 847.454
_exptl_crystal_density_diffrn  2.467
_symmetry_space_group_name_H-M 'C 1 2 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
_atom_site_occupancy
Mg1   0.0  0.0  0.0  0.79
Fe1   0.0  0.0  0.0  0.16
Al1   0.0  0.0  0.0  0.05
Mg2   0.0  0.333  0.0  0.79
Fe2   0.0  0.333  0.0  0.16
Al2   0.0  0.333  0.0  0.05
Mg3   0.0  0.667  0.0  0.79
Fe3   0.0  0.667  0.0  0.16
Al3   0.0  0.667  0.0  0.05
Si1   0.393  0.0  0.16  0.68
Al1   0.393  0.0  0.16  0.32
Si2   0.393  0.333  0.16  0.68
Al2   0.393  0.333  0.16  0.32
O1   0.352  0.0  0.061  1.0
O2   0.352  0.333  0.061  1.0
O3   0.352  0.667  0.061  1.0
O4   0.136  0.464  0.189  1.0
O5   0.136  0.929  0.189  1.0
O6   0.412  0.167  0.218  1.0
O-H   0.715  0.332  0.33  1.0
O   0.465  0.298  0.432  1.0
C0   0.6  0.366  0.392  1.0
C1   0.48  0.505  0.422  1.0
C2   0.595  0.633  0.383  1.0
C3   0.475  0.763  0.413  1.0
C4   0.59  0.9  0.375  1.0
C5   0.47  0.038  0.405  1.0
N   0.585  0.167  0.367  1.0
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]