Wet-Environment-Induced Structural Alterations in Single- and Polycrystalline LLZTO Solid Electrolytes Studied by Diffraction Techniques
Redhammer, Günther J.; Badami, Pavan; Meven, Martin; Ganschow, Steffen; Berendts, Stefan; Tippelt, Gerold; Rettenwander, Daniel; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c16016

data_4518349
_publ_section_title
;
 Wet-Environment-Induced Structural Alterations in Single- and
 Polycrystalline LLZTO Solid Electrolytes Studied by Diffraction
 Techniques
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c16016
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'La2.95 Li3.29 H2.91 Ta1.10 Zr0.90 O12'
_chemical_formula_sum            'H2.91 La2.95 Li3.29 O12 Ta1.1 Zr0.9'
_chemical_formula_weight         909.13
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2020-06-01T09:37:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9667(8)
_cell_length_b                   12.9667(8)
_cell_length_c                   12.9667(8)
_cell_measurement_reflns_used    33201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.452
_cell_measurement_theta_min      3.849
_cell_measurement_wavelength     0.71073
_cell_volume                     2180.2(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2012)'
_computing_molecular_graphics    'Diamonds 3.2g (Brandenburg,2006)'
_computing_publication_material  'WinGX v1.70.01 (Farrugia 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method
'rotation, \w-scans at 4 different \f positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.013
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33201
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.452
_diffrn_reflns_theta_min         3.849
_exptl_absorpt_coefficient_mu    23.193
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'multiscan correction with APEX2 software (Bruker 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box-shaped
_exptl_crystal_F_000             3148.3
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_coef       0.000259(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         890
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+17.9485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0329
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.99
_reflns_number_gt                886
_reflns_number_total             890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c16016_si_004.cif
_cod_data_source_block           CZ-LLZO_363K_5d
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_original_cell_volume        2180.2(4)
_cod_original_formula_sum        'La2.95 Li3.29 H2.91 Ta1.10 Zr0.90 O12'
_cod_database_code               4518349
_shelx_shelxl_version_number     2014/7