Cs(Be2Li)Al2Si6O18, a cesium-stuffed host-guest structure, and its structure-property variations with temperature and pressure
Ende, Martin; Gatta, G. Diego; Lotti, Paolo; Grandtner, Alexander; Miletich, Ronald; Journal of Solid State Chemistry 293 (2021) 121841–; doi:10.1016/j.jssc.2020.121841

data_1566194
_publ_section_title
;
 Cs(Be2Li)Al2Si6O18, a cesium-stuffed host-guest structure, and its
 structure-property variations with temperature and pressure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              121841
_journal_paper_doi               10.1016/j.jssc.2020.121841
_journal_volume                  293
_journal_year                    2021
_chemical_formula_moiety         'Al18 Be18 Cs6.60 Li9 Na1.15 O162 Si54'
_chemical_formula_sum            'Al18 Be18 Cs6.6 Li9 Na1.15 O162 Si54'
_chemical_formula_weight         5722.49
_chemical_name_common            'raspberry beryl'
_chemical_name_mineral           pezzottaite
_chemical_name_systematic        pezzottaite
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.950(8)
_cell_length_b                   15.950(8)
_cell_length_c                   27.82(2)
_cell_measurement_reflns_used    110718
_cell_measurement_temperature    373(1)
_cell_measurement_theta_max      51
_cell_measurement_theta_min      2
_cell_volume                     6129(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      373(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  StoeStadiVari
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            110718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.586
_diffrn_reflns_theta_min         2.078
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie GmbH 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.096
_exptl_crystal_description       'fragment, plate'
_exptl_crystal_F_000             5520.8
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.114
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.000076(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0329P)^2^+6.5636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5631
_reflns_number_total             7316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2021-293-121841.cif
_cod_data_source_block           Pezzo_373K
_cod_original_cell_volume        6130(8)
_cod_original_formula_sum        'Al18 Be18 Cs6.60 Li9 Na1.15 O162 Si54'
_cod_database_code               1566194