#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1005043.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_1005043
_chemical_name_systematic          'Dilanthanum dimolybdate(IV)'
_chemical_formula_structural       'La2 (Mo2 O7)'
_chemical_formula_sum              'La2 Mo2 O7'
_publ_section_title
;
Structure and properties of La2 Mo2 O7: A quasi-twodimensional metallic
oxide with strong Mo-Mo bonds
;
loop_
_publ_author_name
  'Moini, A'
  'Subramanian, M A'
  'Clearfield, A'
  'DiSalvo, F J'
  'McCarroll, W H'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    66
_journal_year                      1987
_journal_page_first                136
_journal_page_last                 143
_cell_length_a                     6.034(1)
_cell_length_b                     12.236(2)
_cell_length_c                     3.888(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       287.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number        58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La3+   3.000
  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+   4 g 0.4097(1) 0.3451(5) 0. 1.  0 d
  Mo1   Mo4+   4 g 0.3186(2) 0.04748(8) 0. 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 g 0.158(1) 0.1981(7) 0. 1.  0 d
  O3    O2-    4 g 0.376(1) 0.8843(8) 0. 1.  0 d
  O4    O2-    4 g 0.208(2) 0.5473(8) 0. 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  La1   0.35(2) -0.15(2) 0. 0.37(2) 0. 0.32(2)
  Mo1   0.13(3) 0.01(3) 0. 0.10(3) 0. 0.22(3)
  O1    1.4(5) 0.3(4) 0. 0.7(4) 0. 0.6(4)
  O2    0.3(3) 0.4(3) 0. 0.7(3) 0. 1.0(3)
  O3    0.5(3) 0.1(3) 0. 0.7(3) 0. 0.3(3)
  O4    1.0(3) -0.9(3) 0. 1.3(3) 0. 0.4(3)
_refine_ls_R_factor_all            0.053
_cod_database_code 1005043