Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

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CIF Text:


data_global
_chemical_name_mineral 'Tincalconite'
loop_
_publ_author_name
'Giacovazzo C'
'Menchetti S'
'Scordari F'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 523
_journal_page_last 530
_publ_section_title
;
 The crystal structure of tincalconite
;
_database_code_amcsd 321
_chemical_formula_sum 'Na B2 O6 H5'
_cell_length_a 11.09
_cell_length_b 11.09
_cell_length_c 21.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 2244.183
_exptl_crystal_density_diffrn  1.94
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1   0.0  0.6695  0.5
Na2   0.0  0.0  0.5
Na3   0.0  0.0  0.0928
B1   0.0926  0.2676  0.3825
B2   0.2385  0.0585  0.2882
O1   0.0  0.5334  0.0
O2   0.0325  0.2911  0.2526
O3   0.2129  0.0421  0.3503
O-H4   0.1281  0.1942  0.429
O-H5   0.263  0.1794  0.2577
Wat6   0.0885  0.2223  0.1339
Wat7   0.0  0.862  0.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1   0.01776  0.01869  0.01574  0.00888  0.00103  0.00103
Na2   0.01355  0.01355  0.02699  0.00654  0.0  0.0
Na3   0.03505  0.03505  0.04723  0.01776  0.0  0.0
B1   0.01028  0.02009  0.009  0.01028  0.00205  0.00103
B2   0.01682  0.01122  0.02699  0.00888  0.0041  0.0041
O1   0.00187  0.00607  0.01574  0.00093  -0.00513  -0.00308
O2   0.01449  0.00654  0.02249  0.0  -0.00718  0.00718
O3   0.02009  0.00888  0.01349  0.00701  0.00308  0.00205
O-H4   0.01822  0.00794  0.01349  0.00981  0.0041  0.00205
O-H5   0.07944  0.02523  0.03823  0.04019  0.03076  0.02153
Wat6   0.03505  0.03084  0.01125  0.02056  -0.00923  -0.0041
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]