Structure and dynamics of the fast lithium ion conductor "Li7La3Zr2O12".
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; Physical chemistry chemical physics : PCCP 13 (2011) 19378–19392; doi:10.1039/c1cp22108f

data_7215448
_publ_section_title
;
 Structure and dynamics of the fast lithium ion conductor
 &quot;Li7La3Zr2O12&quot;.
;
_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_analytical     'Al0.196 Li6.060 La3 Zr2 O12'
_chemical_formula_iupac          Al~0.196~Li~6.060~La~3~Zr~2~O~12~
_chemical_formula_structural     'Li7 La3 Zr2 O12'
_chemical_formula_sum            'Al0.196 La3 Li6.06 O12 Zr2'
_chemical_formula_weight         838.505
_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                   12.9727(2)
_cell_length_b                   12.9727(2)
_cell_length_c                   12.9727(2)
_cell_measurement_temperature    300
_cell_volume                     2183.19(6)
_computing_cell_refinement       Rietveld
_computing_data_collection       \q2/\q
_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      300
_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_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    5.102
_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        2.22
_pd_proc_ls_prof_wR_expected     0.94
_pd_proc_ls_prof_wR_factor       2.79
_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            3.42
_refine_ls_shift/su_max          0
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_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
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2183.19(5)
_cod_original_formula_sum        'Al0.196 La3 Li6.060 O12 Zr2'
_cod_database_code               7215448
_pd_proc_ls_prof_cr_factor       10.97
_pd_proc_ls_prof_cwr_factor      8.91
_pd_proc_ls_prof_cwr_expected    3.00
_pd_proc_ls_prof_chi2            8.8095
_pd_proc_ls_prof_echi2           8.8095