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 'Forsterite'
loop_
_publ_author_name
'Birle J D'
'Gibbs G V'
'Moore P B'
'Smith J V'
_journal_name_full 'American Mineralogist'
_journal_volume 53
_journal_year 1968
_journal_page_first 807
_journal_page_last 824
_publ_section_title
;
 Crystal structures of natural olivines
;
_database_code_amcsd 171
_chemical_formula_sum '(Mg1.8 Fe.2) Si O4'
_cell_length_a 4.762
_cell_length_b 10.225
_cell_length_c 5.994
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 291.857
_exptl_crystal_density_diffrn  3.346
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-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
Mg1   0.0  0.0  0.0  0.9  0.00418
Fe1   0.0  0.0  0.0  0.1  0.00418
Mg2   0.98975  0.27743  0.25  0.9  0.00456
Fe2   0.98975  0.27743  0.25  0.1  0.00456
Si   0.42693  0.09434  0.25  1.0  0.00253
O1   0.7658  0.09186  0.25  1.0  0.00443
O2   0.22012  0.44779  0.25  1.0  0.00532
O3   0.2781  0.16346  0.03431  1.0  0.00519
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]