#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/82/1008200.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_1008200
_chemical_name_systematic          'Lithium zirconate'
_chemical_formula_structural       'Li2 Zr O3'
_chemical_formula_sum              'Li2 O3 Zr'
_publ_section_title
;
Neutron Profile Refinement of the Structures of Li~2~ Sn O~3~ and Li~2~
Zr O~3~
;
loop_
_publ_author_name
  'Hodeau, J L'
  'Marezio, M'
  'Santoro, A'
  'Roth, R S'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    45
_journal_year                      1982
_journal_page_first                170
_journal_page_last                 179
_cell_length_a                     5.4218(2)
_cell_length_b                     9.0216(4)
_cell_length_c                     5.4187(2)
_cell_angle_alpha                  90
_cell_angle_beta                   112.709(2)
_cell_angle_gamma                  90
_cod_depositor_comments
;
 Changed mistyped cell angle gamma.
 
 Original value: 90.44
 
 With regard to the monoclinic crystal system and unique axis b, this angle 
 must be exactly 90.0 deg.
 
 Holger Putz
 2010.05.06
;
_cell_volume                       244.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr4+   4.000
  O2-   -2.000
  Li1+   1.000
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
  Zr1   Zr4+   4 e 0. 0.0916(5) 0.25 1.  0 d
  O1    O2-    4 d 0.25 0.25 0.5 1.  0 d
  O2    O2-    8 f 0.2721(4) 0.5754(3) 0.4863(4) 1.  0 d
  Li1   Li1+   4 e 0. 0.423(2) 0.25 0.90(1)  0 d
  Li2   Li1+   4 e 0. 0.742(2) 0.25 0.92(1)  0 d
_refine_ls_R_factor_all            0.0501
_cod_database_code 1008200