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#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000262.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_4000262
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_publ_section_title
;
High-Temperature Lithium Mobility in alpha-LiZr~2~(PO~4)~3
NASICON by Neutron Diffraction
;
loop_
    _publ_author_name
    'Catti, M.'
    'Comotti, A.'
    'Di Blas, S.'
_chemical_name_systematic
;
lithium dizirconium triphosphate
;
_chemical_formula_moiety          'Li1 O12 P3 Zr2'
_chemical_formula_structural      'Li1 Zr2 (P O4)3'
_chemical_formula_iupac           'Li1 Zr2 P3 O12'
_chemical_formula_sum             'Li1 O12 P3 Zr2'
_chemical_formula_weight          474.30
_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    'R -3 c'
_symmetry_space_group_name_Hall   '-R 3 2c'
loop_ _symmetry_equiv_pos_as_xyz
   '+x,+y,+z -y,x-y,+z y-x,-x,+z y-x,+y,+z+1/2 -y,-x,+z+1/2 +x,x-y,+z+1/2'
   '-x,-y,-z +y,y-x,-z x-y,+x,-z x-y,-y,-z+1/2 +y,+x,-z+1/2 -x,y-x,-z+1/2'
   '+x+1/3,+y+2/3,+z+2/3 -y+1/3,x-y+2/3,+z+2/3 y-x+1/3,-x+2/3,+z+2/3'
   'y-x+1/3,+y+2/3,+z+1/6 -y+1/3,-x+2/3,+z+1/6 +x+1/3,x-y+2/3,+z+1/6'
   '-x+2/3,-y+1/3,-z+1/3 +y+2/3,y-x+1/3,-z+1/3 x-y+2/3,+x+1/3,-z+1/3'
   'x-y+2/3,-y+1/3,-z+5/6 +y+2/3,+x+1/3,-z+5/6 -x+2/3,y-x+1/3,-z+5/6'
   '+x+2/3,+y+1/3,+z+1/3 -y+2/3,x-y+1/3,+z+1/3 y-x+2/3,-x+1/3,+z+1/3'
   'y-x+2/3,+y+1/3,+z+5/6 -y+2/3,-x+1/3,+z+5/6 +x+2/3,x-y+1/3,+z+5/6'
   '-x+1/3,-y+2/3,-z+2/3 +y+1/3,y-x+2/3,-z+2/3 x-y+1/3,+x+2/3,-z+2/3'
   'x-y+1/3,-y+2/3,-z+1/6 +y+1/3,+x+2/3,-z+1/6 -x+1/3,y-x+2/3,-z+1/6'
_cell_length_a                         8.854896(26)
_cell_length_b                         8.854897
_cell_length_c                         22.14417(12)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume       			   1503.69(1)
_cell_formula_units_Z     		   6
_cell_measurement_temperature          423 K
_exptl_crystal_density_diffrn     3.14
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000               61.596
_pd_prep_temperature            1473 K
_diffrn_source              'Neutron Spallation Source'
_diffrn_measurement_device_type  'HRPD diffractometer'
_diffrn_detector                 'ZnS scintillator'
_refine_ls_number_parameters         49
_refine_ls_goodness_of_fit_all       2.90
_refine_ls_shift/esd_max               0.10
_refine_ls_shift/esd_mean              0.00
loop_ _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Zr      0.0          0.0          0.14244      1.0        Uani   0.01207      12
P       0.28822      0.0          0.25         1.0        Uani   0.01466      18
O1      0.1853      -0.01165      0.19365      1.0        Uani   0.02822      36
O2      0.19682      0.17184      0.08484      1.0        Uani   0.02283      36
Li2     0.56777      0.23437      0.0833       0.03578    Uiso   0.06729      18
Li1     0.02849      0.17404      0.00607      0.14876    Uiso   0.06729      36
loop_ _atom_site_aniso_label
      _atom_site_aniso_U_11
      _atom_site_aniso_U_12
      _atom_site_aniso_U_13
      _atom_site_aniso_U_22
      _atom_site_aniso_U_23
      _atom_site_aniso_U_33
Zr      0.01163      0.01163      0.01295      0.00582      0.0          0.0
P       0.00876      0.01526      0.02213      0.00763      0.00505      0.01009
O1      0.02199      0.03227      0.03511      0.01711     -0.00846      0.00831
O2      0.01409      0.01849      0.02847      0.00256      0.00843      0.00959