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 'Hulsite'
loop_
_publ_author_name
'Konnert J A'
'Appleman D E'
'Clark J R'
'Finger L W'
'Kato T'
'Miura Y'
_journal_name_full 'American Mineralogist'
_journal_volume 61
_journal_year 1976
_journal_page_first 116
_journal_page_last 122
_publ_section_title
;
 Crystal structure and cation distribution of hulsite, a tin-iron borate
;
_database_code_amcsd 497
_chemical_formula_sum 'Sn.2 Fe2.63 Mg1.12 B2 O10'
_cell_length_a 10.695
_cell_length_b 3.102
_cell_length_c 5.432
_cell_angle_alpha 90.0
_cell_angle_beta 94.2
_cell_angle_gamma 90.0
_cell_volume 179.727
_exptl_crystal_density_diffrn  3.506
_symmetry_space_group_name_H-M 'P 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,-y,z'
  '-x,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
Sn   0.0  0.0  0.0  0.2  0.00177
Fe1   0.0  0.0  0.0  0.27  0.00177
Fe2   0.5  0.0  0.5  0.5  0.00139
Fe3   0.5  0.0  0.0  0.5  0.00266
Fe4   0.0  0.5  0.5  0.36  0.00139
Mg4   0.0  0.5  0.5  0.16  0.00139
Fe5   0.2747  0.5  0.2187  0.5  0.00215
Mg5   0.2747  0.5  0.2187  0.48  0.00215
B1   0.241  0.0  0.711  1.0  0.00228
O1   0.112  0.0  0.697  1.0  0.00532
O2   0.305  0.0  0.502  1.0  0.00747
O3   0.305  0.0  0.943  1.0  0.0038
O4   0.091  0.5  0.187  1.0  0.00469
O5   0.469  0.5  0.246  1.0  0.00405
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]