Symmetry reduction due to gallium substitution in the garnet Li~6.43(2)~Ga~0.52(3)~La~2.67(4)~Zr~2~O~12~
Robben, Lars; Merzlyakova, Elena; Heitjans, Paul; Gesing, Thorsten M.; Acta Crystallographica Section E 72 (2016) 287–289; doi:10.1107/S2056989016001924

data_2241539
_publ_section_title
;
 Symmetry reduction due to gallium substitution in the garnet
 Li~6.43(2)~Ga~0.52(3)~La~2.67(4)~Zr~2~O~12~
;
_publ_section_keywords
;
crystal structure; garnet, lithium lanthanum zirconate (LLZO), symmetry
reduction
;
_journal_coeditor_code           WM5261
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              287
_journal_page_last               289
_journal_paper_doi               10.1107/S2056989016001924
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Li6.43 Ga0.52 La2.67 Zr2 O12'
_chemical_formula_sum            'Ga0.52 La2.67 Li6.43 O12 Zr2'
_chemical_formula_weight         826.1955
_chemical_name_systematic
;
Lithium gallium lanthanum zirconate
;
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-08 # Formatted by publCIF

2016-02-01 # Formatted by IUCr publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9681(15)
_cell_length_b                   12.9681(15)
_cell_length_c                   12.9681(15)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      72.26
_cell_measurement_theta_min      3.14
_cell_volume                     2180.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>TOPAS</i> (Bruker, 2009)
;
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0050
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            472450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         72.256
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    13.405
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.267
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1493 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.463
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+8.6617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.879
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                3508
_reflns_number_total             3678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5261sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2180.9(8)
_cod_database_code               2241539
_publcif_datablock.id            {346119d8-36d7-433c-abad-61a208f99a0a}
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2419
_shelx_hkl_checksum              63467
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_database_fobs_code 2241539