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 'Kosmochlor'
loop_
_publ_author_name
'Cameron M'
'Sueno S'
'Prewitt C T'
'Papike J J'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 594
_journal_page_last 618
_publ_section_title
;
 High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite,
 spodumene, and ureyite
 T = 24 C
 pyroxene
;
_database_code_amcsd 359
_chemical_formula_sum 'Si2 Cr Na O6'
_cell_length_a 9.579
_cell_length_b 8.722
_cell_length_c 5.267
_cell_angle_alpha 90.0
_cell_angle_beta 107.37
_cell_angle_gamma 90.0
_cell_volume 419.98
_exptl_crystal_density_diffrn  3.593
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si   0.2921  0.0918  0.2333
Cr1   0.0  0.9076  0.25
Na2   0.0  0.3008  0.25
O1   0.114  0.0791  0.1374
O2   0.3599  0.2583  0.3037
O3   0.3531  0.0105  0.0066
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
Si   0.00601  0.00505  0.00188  -0.0004  0.00047  -0.00036
Cr1   0.00707  0.00563  0.00293  0.0  0.001  0.0
Na2   0.01482  0.0064  0.0044  0.0  -0.00277  0.0
O1   0.00661  0.00682  0.00238  -0.00053  0.00068  0.00089
O2   0.00936  0.00586  0.00483  -0.00259  0.00095  -0.00084
O3   0.00745  0.00925  0.00311  -4e-05  0.00081  -0.00258
Download Results
File Link Crystal Site/File Type
feff_K4UO2CO33.cif_U3_L3.inp   U[0.5,0.69451,0.25]