Orthosilicates with glaserite-type crystal structures: Na<sub>2</sub>BaZr[SiO<sub>4</sub>]<sub>2</sub> and Na<sub>2</sub>BaHf[SiO<sub>4</sub>]<sub>2</sub>.
Yamane, Hisanori; Funahashi, Shiro; Hirosaki, Naoto; Takeda, Takashi; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 368–371; doi:10.1107/S2056989025002956

data_2023467
_publ_section_title
;
 Orthosilicates with glaserite-type crystal structures:
 Na<sub>2</sub>BaZr[SiO<sub>4</sub>]<sub>2</sub> and
 Na<sub>2</sub>BaHf[SiO<sub>4</sub>]<sub>2</sub>.
;
_journal_coeditor_code           WM5753
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              368
_journal_page_last               371
_journal_paper_doi               10.1107/S2056989025002956
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'Na2 Ba Hf [Si O4]2'
_chemical_formula_moiety         'Hf O8 Si2, Ba, 2(Na)'
_chemical_formula_sum            'Ba Hf Na2 O8 Si2'
_chemical_formula_weight         545.99
_chemical_name_systematic
;
Disodium barium hafnium bis(orthosilicate)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3889(2)
_cell_length_b                   5.3889(2)
_cell_length_c                   7.1996(2)
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.9650
_cell_measurement_theta_min      2.8010
_cell_volume                     181.067(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8609
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.946
_diffrn_reflns_theta_min         2.829
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    20.193
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.007
_exptl_crystal_description       plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0107
_refine_ls_R_factor_gt           0.0103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0035P)^2^+0.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0235
_reflns_number_gt                532
_reflns_number_total             538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5753.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2023466--2023467.cif.'
_cod_original_cell_volume        181.067(14)
_cod_database_code               2023467
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.855
_shelx_hkl_checksum              67969
_shelx_res_checksum              88303