Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Narsarsukite'
loop_
_publ_author_name
'Peacor D R'
'Buerger M J'
_journal_name_full 'American Mineralogist'
_journal_volume 47
_journal_year 1962
_journal_page_first 539
_journal_page_last 556
_publ_section_title
;
 The determination and refinement of the structure of narsarsukite, Na2TiOSi4O10
;
_database_code_amcsd 113
_chemical_formula_sum 'Ti Na2 Si4 O11'
_cell_length_a 10.7269
_cell_length_b 10.7269
_cell_length_c 7.9476
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 914.502
_exptl_crystal_density_diffrn  2.776
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Ti   0.0  0.0  0.2396  0.00165
Na   0.1858  0.1378  0.5  0.01748
Si   0.0118  0.3085  0.1924  -0.00114
O1   0.0  0.0  0.0  0.00063
O2   0.0  0.0  0.5  0.00253
O3   -0.04  0.3024  0.0  0.00215
O4   0.0488  0.1754  0.2684  0.00469
O5   0.1324  0.4023  0.1938  0.00405
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]