Study on the structural phase transitions in NaSICON-type compounds using Ag~3~Sc~2~(PO~4~)~3~ as a model system
Redhammer, Günther J.; Tippelt, Gerold; Stahl, Quirin; Benisek, Artur; Rettenwander, Daniel; Acta Crystallographica Section B 77 (2021) 10–22; doi:10.1107/S2052520620014870

data_2108737
_publ_section_title
;
 Study on the structural phase transitions in NaSICON-type compounds using
 Ag~3~Sc~2~(PO~4~)~3~ as a model system
;
_journal_coeditor_code           RM5035SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              10
_journal_page_last               22
_journal_paper_doi               10.1107/S2052520620014870
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'O12  P3  Sc2  Ag3.05'
_chemical_formula_sum            'Ag3.05 O12 P3 Sc2'
_chemical_formula_weight         703.49
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2020-01-29T10:13:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.9756(4)
_cell_length_b                   8.9756(4)
_cell_length_c                   22.6248(10)
_cell_measurement_reflns_used    7548
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      29.861
_cell_measurement_theta_min      2.701
_cell_measurement_wavelength     0.71073
_cell_volume                     1578.49(12)
_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      295(1)
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7548
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.861
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    7.314
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multiscan correction with APEX2 software (Bruker 2012)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    4.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box-shaped
_exptl_crystal_F_000             1957
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00216(14)
_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   1.114
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     60
_refine_ls_number_reflns         496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+4.9245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0
_reflns_number_gt                472
_reflns_number_total             496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5035sup1.cif
_cod_data_source_block           300K
_cod_depositor_comments
'Adding full bibliography for 2108735--2108738.cif.'
_cod_original_cell_volume        1578.49(16)
_cod_database_code               2108737
_cod_database_fobs_code          2108737
_shelx_shelxl_version_number     2014/7