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
 Note: variety hyalosiderite
;
_database_code_amcsd 172
_chemical_formula_sum 'Mg1.07 Fe.912 Mn.012 Ca.004 Si O4'
_cell_length_a 4.785
_cell_length_b 10.325
_cell_length_c 6.038
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 298.308
_exptl_crystal_density_diffrn  3.782
_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  0.535  0.00405
Fe1   0.0  0.0  0.0  0.456  0.00405
Mn1   0.0  0.0  0.0  0.006  0.00405
Ca1   0.0  0.0  0.0  0.002  0.00405
Mg2   0.98598  0.2788  0.25  0.535  0.00469
Fe2   0.98598  0.2788  0.25  0.456  0.00469
Mn2   0.98598  0.2788  0.25  0.006  0.00469
Ca2   0.98598  0.2788  0.25  0.002  0.00469
Si   0.42843  0.09587  0.25  1.0  0.00241
O1   0.76566  0.0943  0.25  1.0  0.00507
O2   0.21642  0.45084  0.25  1.0  0.00709
O3   0.28264  0.1637  0.03435  1.0  0.00633
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]