Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Select a Structure File
Pt: Platinum
    Crystal Structures 1963
Pt: Platinum
    Philosophical Magazine 1933
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1927
Pt: Platinum
    Zeitschrift fur Physikalische Chemie 1926
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1921
Pt: Platinum
    Physical Review 1925
Pt: Platinum
    Zeitschrift fur Physik 1923
Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Tunellite'
loop_
_publ_author_name
'Clark J R'
_journal_name_full 'American Mineralogist'
_journal_volume 49
_journal_year 1964
_journal_page_first 1549
_journal_page_last 1568
_publ_section_title
;
 The crystal structure of tunellite, SrB6O9(OH)2.3H2O
;
_database_code_amcsd 129
_chemical_compound_source 'Jenifer mine, Kramer borate district, California, USA'
_chemical_formula_sum 'Sr B6 O14 H8'
_cell_length_a 14.39
_cell_length_b 8.213
_cell_length_c 9.934
_cell_angle_alpha 90.0
_cell_angle_beta 114.03
_cell_angle_gamma 90.0
_cell_volume 1072.299
_exptl_crystal_density_diffrn  2.382
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr   0.1621  0.0562  0.1949  0.01558
B1   0.1941  0.1509  0.849  0.01659
B2   0.194  0.1561  0.5854  0.01115
B3   0.0429  0.2475  0.6248  0.0157
B4   0.1867  0.455  0.2202  0.0095
B5   0.2534  0.3889  0.4865  0.01608
B6   0.2513  0.3883  0.0221  0.0152
O1   0.1944  0.0254  0.9525  0.02115
O2   0.2028  0.0376  0.4823  0.02318
O-H3   0.0501  0.6806  0.4257  0.0252
Wat4   0.9982  0.1682  0.2383  0.0309
O-H5   0.0905  0.536  0.1721  0.0266
O6   0.2417  0.7988  0.3989  0.01849
O7   0.2079  0.3413  0.3396  0.01976
O8   0.2382  0.7853  0.0815  0.01938
O9   0.1941  0.3498  0.1011  0.01862
O10   0.0889  0.2117  0.7728  0.01621
O11   0.0871  0.2102  0.5344  0.01558
Wat12   0.0208  0.8401  0.0676  0.02014
Wat13   0.1392  0.5802  0.7117  0.02546
O14   0.2272  0.0828  0.7338  0.01343
Download Results
File Link Crystal Site/File Type
feff_tetrametallic_cubane_1420428_upd.cif_Cu1_K.inp   Cu[0.90315,0.22185,0.14379]
feff_tetrametallic_cubane_1420428_upd.cif_Cu2_K.inp   Cu[0.87151,0.16407,0.26933]
feff_tetrametallic_cubane_1420428_upd.cif_Cu3_K.inp   Cu[0.12974,0.28553,0.2647]
feff_tetrametallic_cubane_1420428_upd.cif_Cu4_K.inp   Cu[0.9775,0.40998,0.25884]