#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:31:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206766.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_7206766
loop_
_publ_author_name
'Buschmann, Henrik'
'Dölle, Janis'
'Berendts, Stefan'
'Kuhn, Alexander'
'Bottke, Patrick'
'Wilkening, Martin'
'Heitjans, Paul'
'Senyshyn, Anatoliy'
'Ehrenberg, Helmut'
'Lotnyk, Andriy'
'Duppel, Viola'
'Kienle, Lorenz'
'Janek, Jürgen'
_publ_section_title
;
 Structure and dynamics of the fast lithium ion conductor
 "Li(7)La(3)Zr(2)O(12)".
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19378
_journal_page_last               19392
_journal_paper_doi               10.1039/c1cp22108f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_iupac          Li~7~La~3~Zr~2~O~12~
_chemical_formula_structural     'Li7 La3 Zr2 O12'
_chemical_formula_sum            'La3 Li7 O12 Zr2'
_chemical_formula_weight         839.736
_chemical_name_common            'Lithium Lanthanum Zirconium Oxide'
_chemical_name_systematic        ' ?'
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   heavy
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.94384(17)
_cell_length_b                   12.94384(17)
_cell_length_c                   12.94384(17)
_cell_measurement_temperature    4
_cell_volume                     2168.65(5)
_computing_cell_refinement       Rietveld
_computing_data_collection       θ2/θ
_computing_data_reduction        powder
_computing_molecular_graphics    Diamond
_computing_publication_material  pubCIF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    known
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      4
_diffrn_detector                 multidetector
_diffrn_detector_type            SPODI
_diffrn_measurement_device_type  'high-resolution neutron powder'
_diffrn_measurement_method       transmission
_diffrn_radiation_monochromator  Ge551
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'research reactor FRM-II'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.54820
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              SPODI
_exptl_absorpt_coefficient_mu    0.0544
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    5.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             230
_pd_char_colour                  white
_pd_char_particle_morphology     'particle size <40 mkm'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        151.9
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        2958
_pd_meas_scan_method             step
_pd_prep_pressure                100
_pd_prep_temperature             1130
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        151.97080
_pd_proc_2theta_range_min        4.07080
_pd_proc_info_excluded_regions   '0.00-14.00, 41.30-42.50, 151.92-180.00'
_pd_proc_ls_pref_orient_corr     no
_pd_proc_ls_profile_function     pseudo-Voight
_pd_proc_ls_prof_R_factor        2.2240
_pd_proc_ls_prof_wR_expected     0.9370
_pd_proc_ls_prof_wR_factor       2.7861
_pd_proc_wavelength              1.548200
_pd_spec_mounting                'thin-wall cylinder vanadium container'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              13
_pd_spec_size_equat              13
_pd_spec_size_thick              40
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     no
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     84
_refine_ls_number_reflns         207
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.4249
_refine_ls_shift/su_max          0
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c1cp22108f.txt
_cod_data_source_block           Li7La3Zr2O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7206766
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       10.9747
_pd_proc_ls_prof_cwr_factor      8.9143
_pd_proc_ls_prof_cwr_expected    2.9981
_pd_proc_ls_prof_chi2            8.8409
_pd_proc_ls_prof_echi2           8.8409
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
y,z,x
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
z,x,y
-z,x+1/2,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
y+1/4,x+1/4,z+1/4
-y+3/4,x+3/4,-z+1/4
y+3/4,-x+1/4,-z+3/4
-y+1/4,-x+3/4,z+3/4
z+1/4,y+1/4,x+1/4
-z+1/4,-y+3/4,x+3/4
-z+3/4,y+3/4,-x+1/4
z+3/4,-y+1/4,-x+3/4
x+1/4,z+1/4,y+1/4
x+3/4,-z+1/4,-y+3/4
-x+1/4,-z+3/4,y+3/4
-x+3/4,z+3/4,-y+1/4
-x,-y,-z
-x+1/2,y+1/2,z
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-y,-z,-x
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
-z,-x,-y
z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
-y+3/4,-x+3/4,-z+3/4
y+1/4,-x+1/4,z+3/4
-y+1/4,x+3/4,z+1/4
y+3/4,x+1/4,-z+1/4
-z+3/4,-y+3/4,-x+3/4
z+3/4,y+1/4,-x+1/4
z+1/4,-y+1/4,x+3/4
-z+1/4,y+3/4,x+1/4
-x+3/4,-z+3/4,-y+3/4
-x+1/4,z+3/4,y+1/4
x+3/4,z+1/4,-y+1/4
x+1/4,-z+1/4,y+3/4
x+1/2,y+1/2,z+1/2
x,-y,-z+1/2
-x+1/2,y,-z
-x,-y+1/2,z
y+1/2,z+1/2,x+1/2
-y,-z+1/2,x
y,-z,-x+1/2
-y+1/2,z,-x
z+1/2,x+1/2,y+1/2
-z+1/2,x,-y
-z,-x+1/2,y
z,-x,-y+1/2
y+3/4,x+3/4,z+3/4
-y+1/4,x+1/4,-z+3/4
y+1/4,-x+3/4,-z+1/4
-y+3/4,-x+1/4,z+1/4
z+3/4,y+3/4,x+3/4
-z+3/4,-y+1/4,x+1/4
-z+1/4,y+1/4,-x+3/4
z+1/4,-y+3/4,-x+1/4
x+3/4,z+3/4,y+3/4
x+1/4,-z+3/4,-y+1/4
-x+3/4,-z+1/4,y+1/4
-x+1/4,z+1/4,-y+3/4
-x+1/2,-y+1/2,-z+1/2
-x,y,z+1/2
x+1/2,-y,z
x,y+1/2,-z
-y+1/2,-z+1/2,-x+1/2
y,z+1/2,-x
-y,z,x+1/2
y+1/2,-z,x
-z+1/2,-x+1/2,-y+1/2
z+1/2,-x,y
z,x+1/2,-y
-z,x,y+1/2
-y+1/4,-x+1/4,-z+1/4
y+3/4,-x+3/4,z+1/4
-y+3/4,x+1/4,z+3/4
y+1/4,x+3/4,-z+3/4
-z+1/4,-y+1/4,-x+1/4
z+1/4,y+3/4,-x+3/4
z+3/4,-y+3/4,x+1/4
-z+3/4,y+1/4,x+3/4
-x+1/4,-z+1/4,-y+1/4
-x+3/4,z+1/4,y+3/4
x+1/4,z+3/4,-y+3/4
x+3/4,-z+3/4,y+1/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Li1 0.12500 0.00000 0.25000 0.041(6) 0.54(2) Uiso Li
Al1 0.12500 0.00000 0.25000 0.041(6) 0.06530 Uiso Al
Li2 0.0980(7) 0.6859(7) 0.5764(7) 0.020(4) 0.37(1) Uiso Li
La1 0.00000 0.25000 0.12500 0.0074(6) 1.00000 Uani La
Zr1 0.00000 0.00000 0.00000 0.0067(3) 1.00000 Uani Zr
O1 -0.03173(8) 0.05463(9) 0.14951(8) 0.0105(6) 1.00000 Uani O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
La1 0.0065(5) 0.0065(5) 0.0091(10) 0.0039(6) 0.00000 0.00000 La
Zr1 0.0067(3) 0.0067(3) 0.0067(3) 0.0006(5) 0.0006(5) 0.0006(5) Zr
O1 0.0120(6) 0.0137(7) 0.0058(5) 0.0017(5) -0.0013(4) -0.0037(5) O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Li -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
Al 0.34490 V.F._Sears_Neutron_News_3_26_(1992)
La 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
Zr 0.71600 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zr1 O1 1_556 1_556 180.0(0) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Zr1 O1 2.099(1) 6
La1 O1 2.099(1) 4
La1 O1 2.099(1) 4
