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 'Arsenoclasite'
loop_
_publ_author_name
'Moore P B'
'Molin-Case J'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 1539
_journal_page_last 1552
_publ_section_title
;
 Crystal chemistry of the basic manganese arsenates: V. Mixed manganese
 coordination in the atomic arrangement of arsenoclasite
;
_database_code_amcsd 259
_chemical_formula_sum 'Mn5 As2 (O12 H4)'
_cell_length_a 18.29
_cell_length_b 5.75
_cell_length_c 9.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 979.109
_exptl_crystal_density_diffrn  4.21
_symmetry_space_group_name_H-M 'P 21 21 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn1   0.4323  0.2697  0.7522  0.00823
Mn2   0.0303  0.0544  0.8886  0.00773
Mn3   0.2214  0.0712  0.8582  0.00747
Mn4   0.1241  0.5587  0.8796  0.00963
Mn5   0.3164  0.5804  0.0009  0.00899
As1   0.3744  0.1117  0.0719  0.00101
As2   0.1243  0.1928  0.1838  0.00013
O-H1   0.0519  0.735  0.0215  0.01241
O-H2   0.2025  0.3844  0.7397  0.01216
O-H3   0.0412  0.3676  0.7569  0.0114
O-H4   0.2171  0.7461  -0.0282  0.0114
O5   0.1461  0.4441  0.2643  0.00785
O6   0.1279  0.2324  0.0012  0.01317
O7   0.1762  -0.0277  0.2332  0.01102
O8   0.038  0.098  0.2282  0.01267
O9   0.3755  0.1103  0.2508  0.01203
O10   0.2934  0.2187  0.0206  0.00874
O11   0.4342  0.3007  -0.0004  0.01102
O12   0.3916  0.8448  0.0155  0.01355
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]