Crystal structure of Na~2~HfSi~2~O~7~ by Rietveld refinement
Massoni, Nicolas; Pierrick, Chevreux; Acta Crystallographica, Section e 72 (2016) 1434–; doi:10.1107/S2056989016014225

data_2311093
_publ_section_title
;
 Crystal structure of Na~2~HfSi~2~O~7~ by Rietveld refinement
;
_journal_name_full               'Acta Crystallographica, Section e'
_journal_page_first              1434
_journal_paper_doi               10.1107/S2056989016014225
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Hf Na2 O7 Si2'
_chemical_formula_moiety         'Hf O7 Si2, 2(Na)'
_chemical_formula_structural     'Hf Na2 O7 Si2'
_chemical_formula_sum            'Hf Na2 O7 Si2'
_chemical_formula_weight         392.6
_chemical_name_systematic
;
sodium hafnium disilicate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.603(2)
_cell_angle_beta                 94.0843(18)
_cell_angle_gamma                71.3262(18)
_cell_formula_units_Z            2
_cell_length_a                   6.6123(2)
_cell_length_b                   8.7948(3)
_cell_length_c                   5.41074(15)
_cell_measurement_reflns_used    1866
_cell_measurement_temperature    293
_cell_measurement_theta_max      60
_cell_measurement_theta_min      4.0065
_cell_volume                     297.249(16)
_computing_cell_refinement       'JANA 2006 (Petricek et al., 2014)'
_computing_data_collection       'Data Collector (Panalytical, 2011)'
_computing_data_reduction        'JANA 2006 (Petricek et al., 2014)'
_computing_molecular_graphics    'VESTA V3.2.1 (Momma et al., 2011)'
_computing_publication_material  'PublCIF,  CheckCIF, PrintCIF'
_computing_structure_refinement  'JANA 2006 (Petricek et al., 2014)'
_computing_structure_solution    'JANA 2006 (Petricek et al., 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 solid-state
_diffrn_measurement_device_type  'Panalytical XPert MPD Pro'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54176
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    37.913
_exptl_crystal_density_diffrn    4.3868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_pd_block_diffractogram_id       nahfsioprofile
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        120.013
_pd_meas_2theta_range_min        8.013
_pd_meas_number_of_points        6423
_pd_meas_scan_method             step
_pd_prep_pressure                100
_pd_prep_temperature             1393
_pd_proc_ls_background_function  'Legendre polynoms'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0237
_pd_proc_ls_prof_wR_expected     0.0145
_pd_proc_ls_prof_wR_factor       0.0324
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_diff_density_max         0.80
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_goodness_of_fit_ref   2.23
_refine_ls_number_constraints    6
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0009
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0297
_refine_ls_wR_factor_gt          0.0297
_cod_data_source_file            ForCODdeposition-SG.cif
_cod_data_source_block           I
_cod_original_cell_volume        297.250(15)
_cod_database_code               2311093
_publcif_datablock.id            {8383952a-e3c4-4c1d-b7b5-62f5ce8931d5}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n