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 'Latiumite'
loop_
_publ_author_name
'Cannillo E'
'Dal Negro A'
'Rossi G'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 466
_journal_page_last 470
_publ_section_title
;
 The crystal structure of latiumite, a new type of sheet silicate
;
_database_code_amcsd 319
_chemical_formula_sum 'Si2.15 Al2.85 Ca3 K.85 S.71 C.3 O14.67'
_cell_length_a 12.06
_cell_length_b 5.08
_cell_length_c 10.81
_cell_angle_alpha 90.0
_cell_angle_beta 106.0
_cell_angle_gamma 90.0
_cell_volume 636.617
_exptl_crystal_density_diffrn  2.879
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,-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
Si1   0.3779  0.75  0.071  0.8  0.00215
Al1   0.3779  0.75  0.071  0.2  0.00215
Al2   0.3816  0.7581  0.3497  1.0  2.0
Al3   0.3447  0.2601  0.4784  0.5  0.00063
Si3   0.3447  0.2601  0.4784  0.5  0.00063
Si4   0.8239  0.7103  0.3569  0.85  0.00165
Al4   0.8239  0.7103  0.3569  0.15  0.00165
Al5   0.653  0.7494  0.084  1.0  0.00101
Ca1   0.8866  0.2581  0.1913  1.0  0.00418
Ca2   0.2025  0.2549  0.146  1.0  0.01039
Ca3   0.1166  0.7384  0.4515  1.0  0.00279
K   0.5747  0.2574  0.2748  0.85  0.0152
S   0.0358  0.7833  0.1387  0.71  0.00557
C   0.01  0.77  0.17  0.3  2.0
O1   0.69  0.0804  0.0583  1.0  0.01532
O2   0.5165  0.7269  0.1035  1.0  0.0095
O3   0.3379  0.0631  0.046  1.0  0.01001
O4   0.3389  0.6388  0.1934  1.0  0.00519
O5   0.3414  0.092  0.3428  1.0  0.01292
O6   0.5299  0.7277  0.4097  1.0  0.01203
O7   0.3073  0.5754  0.4366  1.0  0.01077
O8   0.2426  0.1173  0.5358  1.0  0.01013
O9   0.9407  0.5519  0.3981  1.0  0.01697
O10   0.835  0.0299  0.354  1.0  0.00861
O11   0.7475  0.5974  0.2166  1.0  0.00823
O12   0.9119  0.817  0.0803  1.0  0.02736
O13   0.1059  0.3298  0.0461  0.67  0.00621
O14   0.0649  0.5317  0.2018  1.0  0.02913
O15   0.0703  -0.0107  0.2388  1.0  0.02216
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]