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 'Montroseite'
loop_
_publ_author_name
'Evans H T'
'Mrose M E'
_journal_name_full 'American Mineralogist'
_journal_volume 40
_journal_year 1955
_journal_page_first 861
_journal_page_last 875
_publ_section_title
;
 A crystal chemical study of montroseite and paramontroseite.
;
_database_code_amcsd 73
_chemical_formula_sum 'V (O2 H)'
_cell_length_a 4.54
_cell_length_b 9.97
_cell_length_c 3.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 137.149
_exptl_crystal_density_diffrn  4.066
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-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
V   -0.0517  0.1455  0.25  0.00405
O-H1   0.301  -0.197  0.25  0.00405
O2   -0.198  -0.054  0.25  0.00405