Highlights on the reversible nonpolar-to-polar <i>P</i>3<sub>1</sub>21-<i>P</i>3<sub>1</sub> phase transition at low temperature in NaLa(SO<sub>4</sub>)<sub>2</sub>·H<sub>2</sub>O: mechanism and piezoelectric properties.
Azeroual, H.; Bantignies, J.-L.; Maurin, D.; Granier, D.; Haines, J.; Cambon, O.; Hermet, P.; Physical chemistry chemical physics : PCCP 25 (2023) 8168–8179; doi:10.1039/d3cp00587a

data_7246355
_publ_section_title
;
 Highlights on the reversible nonpolar-to-polar
 <i>P</i>3<sub>1</sub>21-<i>P</i>3<sub>1</sub> phase transition at low
 temperature in NaLa(SO<sub>4</sub>)<sub>2</sub>&#xb7;H<sub>2</sub>O:
 mechanism and piezoelectric properties.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8168
_journal_page_last               8179
_journal_paper_doi               10.1039/d3cp00587a
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'H6 La3 Na3 O27 S6'
_chemical_formula_weight         1116.09
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.0227(5)
_cell_length_b                   7.0227(5)
_cell_length_c                   12.9450(13)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      52.2701
_cell_measurement_theta_min      3.1474
_cell_volume                     552.89(8)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  BRUKER
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27080
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         52.27
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.822
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Flack x determined using 4078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_coef       0.0220(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.0350
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                8289
_reflns_number_total             8289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp00587a2.cif
_cod_data_source_block           mo_La6_100K_0m_a
_cod_depositor_comments          'Adding full bibliography for 7246355.cif.'
_cod_original_cell_volume        552.89(10)
_cod_database_code               7246355
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              17819