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 'Haggite'
loop_
_publ_author_name
'Evans H T'
'Mrose M E'
_journal_name_full 'American Mineralogist'
_journal_volume 45
_journal_year 1960
_journal_page_first 1144
_journal_page_last 1166
_publ_section_title
;
 A crystal chemical study of the vanadium oxide minerals, haggite and doloresite
;
_database_code_amcsd 94
_chemical_formula_sum 'V2 O5'
_cell_length_a 12.17
_cell_length_b 2.99
_cell_length_c 4.83
_cell_angle_alpha 90.0
_cell_angle_beta 98.25
_cell_angle_gamma 90.0
_cell_volume 173.937
_exptl_crystal_density_diffrn  3.473
_symmetry_space_group_name_H-M 'C 1 2/m 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'
  '-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_U_iso_or_equiv
V   0.1378  0.0  0.3967  0.05269
O1   0.0  0.0  0.5  0.07434
O2   0.6094  0.0  0.133  0.06206
O3   0.3026  0.0  0.346  0.0651
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]