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 'Pentagonite'
loop_
_publ_author_name
'Evans H T'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 412
_journal_page_last 424
_publ_section_title
;
 The crystal structures of cavansite and pentagonite
;
_database_code_amcsd 317
_chemical_formula_sum 'Si4 Ca V O15 H8'
_cell_length_a 10.386
_cell_length_b 14.046
_cell_length_c 8.975
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1309.289
_exptl_crystal_density_diffrn  2.29
_symmetry_space_group_name_H-M 'C c m 21'
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,z'
  '1/2+x,1/2-y,z'
  '-x,-y,1/2+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
Si1   0.1272  0.2062  0.0871
Si2   0.1232  0.2074  0.4265
Ca   0.2403  0.0  0.2674
V   -0.0224  0.0  0.0553
O1   0.1231  0.0927  0.0842
O2   0.1201  0.0934  0.4358
O3   0.2532  0.2468  0.0115
O4   0.0036  0.254  0.0075
O5   0.1229  0.2455  0.2573
O6   -0.0887  0.0  0.2136
Wat7   0.3968  0.1188  0.2425
Wat8   0.625  0.0  -0.0035
Wat9   0.353  0.0  -0.096
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
Si1   0.02022  0.01499  0.00694  -0.00074  -0.00094  0.0
Si2   0.00765  0.009  0.01551  -0.0037  -0.00425  0.00128
Ca   0.02077  0.01899  0.01347  0.0  0.00378  0.0
V   0.01913  0.01599  0.01755  0.0  -0.00519  0.0
O1   0.02241  0.009  0.02408  -0.00074  0.00992  0.00447
O2   0.01858  0.01299  0.01224  0.00517  0.00283  -0.00383
O3   0.01421  0.02199  0.03305  -0.01109  0.00142  0.00255
O4   0.01694  0.01299  0.03387  -0.00148  -0.01181  0.00575
O5   0.02842  0.02499  0.00735  0.00296  0.00283  0.01022
O6   0.03224  0.04598  0.02  0.0  0.00378  0.0
Wat7   0.06612  0.04798  0.0404  -0.01626  -0.02692  0.02235
Wat8   0.07104  0.06896  0.0457  0.0  -0.03731  0.0
Wat9   0.05355  0.13293  0.03836  0.0  0.05856  0.0