Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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(example: hem*)
(example: O, Fe, Si)

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CIF Text:


data_global
_amcsd_formula_title 'U4O9'
loop_
_publ_author_name
'Lauriat J P'
'Chevrier G'
'Boucherle J X'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 80
_journal_year 1989
_journal_page_first 80
_journal_page_last 93
_publ_section_title
;
 Space group of U4O9 in the beta phase
 Sample: P-43m refinement
;
_database_code_amcsd 13653
_chemical_formula_sum 'U O2.338'
_cell_length_a 5.44
_cell_length_b 5.44
_cell_length_c 5.44
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 160.989
_exptl_crystal_density_diffrn  11.364
_symmetry_space_group_name_H-M 'P -4 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-z,x,-y'
  '-y,z,-x'
  '-x,y,-z'
  'x,-z,-y'
  'z,-y,-x'
  'y,-x,-z'
  'x,z,y'
  'z,y,x'
  'y,x,z'
  '-z,-x,y'
  '-y,-z,x'
  '-x,-y,z'
  'z,-x,-y'
  'y,-z,-x'
  'x,-y,-z'
  '-x,z,-y'
  '-z,y,-x'
  '-y,x,-z'
  '-x,-z,y'
  '-z,-y,x'
  '-y,-x,z'
  'z,x,y'
  'y,z,x'
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
U   0.7508  0.7508  0.7508  1.0  0.01064
Oa1   0.0  0.0  0.0  0.91  0.02254
Oa2   0.5  0.5  0.0  0.52  0.02254
Ob1   0.5  0.5  0.5  0.98  0.02254
Ob2   0.5  0.0  0.0  0.99  0.02254
O*1   0.371  0.371  0.251  0.082  0.02254
O*2   0.879  0.879  0.255  0.034  0.02254
O*3   0.374  0.867  0.767  0.055  0.02254
O*1   0.377  0.377  0.377  0.025  0.02254
O*2   0.795  0.795  0.334  0.01  0.02254
Download Results
File Link Crystal Site/File Type
AMSCD_11728_feff.zip   Zip File, all outputs
feff_Ni_Fm-3m_2100649.cif_Ni1_K.inp   Ni[0.0,0.0,0.0]