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_2023466
_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 Zr [Si O4]2'
_chemical_formula_moiety         'O8 Si2 Zr, Ba, 2(Na)'
_chemical_formula_sum            'Ba Na2 O8 Si2 Zr'
_chemical_formula_weight         458.72
_chemical_name_systematic
;
Disodium barium zirconium 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                   5.3966(2)
_cell_length_b                   5.3966(2)
_cell_length_c                   7.2153(3)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.6280
_cell_measurement_theta_min      2.7900
_cell_volume                     181.981(12)
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0175
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9034
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.230
_diffrn_reflns_theta_min         2.823
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.271
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.186
_exptl_crystal_description       plate
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0092P)^2^+0.1709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                543
_reflns_number_total             587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5753.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2023466--2023467.cif.'
_cod_original_cell_volume        181.980(17)
_cod_database_code               2023466
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              79046
_shelx_res_checksum              57906