Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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CIF Text:


data_global
_chemical_name_mineral 'Dymkovite'
loop_
_publ_author_name
'Pekov I V'
'Levitskiy V V'
'Krivovichev S V'
'Zolotarev A A'
'Chukanov N V'
'Bryzgalov I A'
'Zadov A E'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 24
_journal_year 2012
_journal_page_first 923
_journal_page_last 930
_publ_section_title
;
 New nickel-uranium-arsenic mineral species from the oxidation zone of
 the Belorechenskoye deposit, Northern Caucasus, Russia: II.
 Dymkovite, Ni(UO2)2(As3+O3)2*7H2O, a seelite-related arsenite
;
_database_code_amcsd 19395
_chemical_compound_source 'Belorechenskoye deposit, Northern Caucasus, Russia'
_chemical_formula_sum 'U2 As2 (Ni.6 Mg.4) O17 H14'
_cell_length_a 17.91
_cell_length_b 6.985
_cell_length_c 6.594
_cell_angle_alpha 90.0
_cell_angle_beta 99.89
_cell_angle_gamma 90.0
_cell_volume 812.659
_exptl_crystal_density_diffrn  3.911
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
U   0.24091  0.0  0.12781  1.0  0.0338
As   0.20792  0.5  0.3255  1.0  0.0425
Ni   0.0  0.0  0.5  0.6  0.049
Mg   0.0  0.0  0.5  0.4  0.049
O1   0.3415  0.0  0.212  1.0  0.051
O2   0.1415  0.0  0.044  1.0  0.047
O3   0.2225  0.0  0.4596  1.0  0.043
O4   0.2407  0.6738  0.179  1.0  0.05
Wat1   0.0906  0.181  0.521  0.5  0.066
Wat2   -0.0218  0.139  0.743  0.5  0.104
Wat3   0.06  0.198  0.692  0.5  0.16
Wat4   0.0  0.5  0.185  0.5  0.132
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
U   0.0546  0.017  0.0326  0.0  0.0157  0.0
As   0.0579  0.0382  0.0347  0.0  0.0174  0.0
Ni   0.039  0.046  0.064  0.0  0.011  0.0
Mg   0.039  0.046  0.064  0.0  0.011  0.0
O1   0.039  0.046  0.064  0.0  0.011  0.0
O2   0.052  0.048  0.052  0.0  0.01  0.0
O3   0.053  0.035  0.055  0.0  0.011  0.0
O4   0.05  0.041  0.038  0.0  0.01  0.0