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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/15/1001567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001567
_chemical_name_systematic          'Lanthanum molybdenum oxide (5/4/16)'
_chemical_formula_structural       'La5 Mo4 O16'
_chemical_formula_sum              'La5 Mo4 O16'
_publ_section_title
;
La~5~Mo~4~O~16~: a new structural type related to perovskite
withextremely short Mo-Mo bonds
;
loop_
_publ_author_name
  'Ledesert, M'
  'Labbe, Ph'
  'McCarroll, W H'
  'Leligny, H'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                143
_journal_page_last                 150
_cell_length_a                     7.9638(7)
_cell_length_b                     7.9958(5)
_cell_length_c                     10.3345(7)
_cell_angle_alpha                  90
_cell_angle_beta                   95.067(6)
_cell_angle_gamma                  90
_cell_volume                       655.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  Mo5+   5.000
  Mo4+   4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  La1   La3+   8 j 0.27297(4) 0.24497(5) 0.21054(3) 1.  0 d
  La2   La3+   2 c 0. 0. 0.5 1.  0 d
  Mo1   Mo5+   2 a 0. 0. 0. 1.  0 d
  Mo2   Mo4+   2 b 0.5 0. 0. 1.  0 d
  Mo3   Mo4+   4 i 0.56078(8) 0. 0.39747(6) 1.  0 d
  O1    O2-    8 j 0.0375(5) 0.2630(6) 0.3585(4) 1.  0 d
  O2    O2-    4 i 0.2863(7) 0.5 0.3263(5) 1.  0 d
  O3    O2-    4 i 0.3087(7) 0. 0.4314(6) 1.  0 d
  O4    O2-    4 i 0.4601(8) 0. 0.1889(6) 1.  0 d
  O5    O2-    4 i 0.0729(9) 0. 0.1740(7) 1.  0 d
  O6    O2-    8 j 0.046(1) 0.250(1) .000(1) 0.5  0 d
  O7    O2-    8 j 0.246(1) 0.967(1) 0.9574(9) 0.5  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1001567
_journal_paper_doi 10.1006/jssc.1993.1202