Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i> temperature-dependence investigation (2.5 {łeq} <i>T</i> {łeq} 873K)
Redhammer, Günther J.; Meven, Martin; Ganschow, Steffen; Tippelt, Gerold; Rettenwander, Daniel; Acta Crystallographica Section B 77 (2021) 123–130; doi:10.1107/S2052520620016145

data_2108763
_publ_section_title
;
 Single-crystal neutron and X-ray diffraction study of garnet-type
 solid-state electrolyte Li~6~La~3~ZrTaO~12~: an <i>in situ</i>
 temperature-dependence investigation (2.5 {\/leq} <i>T</i> {\/leq} 873K)
;
_journal_coeditor_code           RA5085SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              123
_journal_page_last               130
_journal_paper_doi               10.1107/S2052520620016145
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'Li6  O12  Ta1  Zr1  La3'
_chemical_formula_sum            'La3 Li6.27 O12 Ta1.09 Zr0.91'
_chemical_formula_weight         932.8
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8511(2)
_cell_length_b                   12.8511(2)
_cell_length_c                   12.8511(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    2.5(5)
_cell_measurement_theta_max      39.99
_cell_measurement_theta_min      4.33
_cell_measurement_wavelength     0.793
_cell_volume                     2122.37(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2012)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      2.5(5)
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Huber Eulerian Cradle'
_diffrn_measurement_method
'rotation, \w-scans at 4 different \f positions'
_diffrn_radiation_monochromator  'Ge 422'
_diffrn_radiation_probe          'MLZ SR9B (hot source)'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.793
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            624
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        28.411
_diffrn_reflns_theta_max         39.998
_diffrn_reflns_theta_min         4.334
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.035
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box-shaped
_exptl_crystal_F_000             3215
_exptl_crystal_size_max          2.35
_exptl_crystal_size_mid          2.15
_exptl_crystal_size_min          1.95
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0088(4)
_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   0.975
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_reflns         347
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0
_reflns_number_gt                289
_reflns_number_total             347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5085sup1.cif
_cod_data_source_block           2.5K
_cod_depositor_comments
'Adding full bibliography for 2108763--2108766.cif.'
_cod_original_cell_volume        2122.37(10)
_cod_database_code               2108763
_cod_database_fobs_code          2108763
_publcif_datablock.id            {2a7b41d4-0359-4bbc-a874-299800bc80af}
_shelx_shelxl_version_number     2014/7