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 'Tenorite'
loop_
_publ_author_name
'Brese N E'
'O'Keeffe M'
'Ramakrishna B L'
'von Dreele R B'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 89
_journal_year 1990
_journal_page_first 184
_journal_page_last 190
_publ_section_title
;
 Low-temperature structures of CuO and AgO and their
 relationships to those of MgO and PdO
 Note: T = 11 K
;
_database_code_amcsd 18821
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu O'
_cell_length_a 4.6833
_cell_length_b 3.4208
_cell_length_c 5.1294
_cell_angle_alpha 90.0
_cell_angle_beta 99.567
_cell_angle_gamma 90.0
_cell_volume 81.033
_exptl_crystal_density_diffrn  6.52
_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
_atom_site_U_iso_or_equiv
Cu   0.25  0.25  0.0  0.0027
O   0.0  0.4179  0.25  0.0034
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
Cu   0.0017  0.0042  0.0027  0.0011  0.0012  0.0002
O   0.0036  0.0056  0.0017  0.0  0.0016  0.0