Rietveld refinement of langbeinite-type K~2~YHf(PO~4~)~3~
Ogorodnyk, Ivan V.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 65 (2009) i63–i64; doi:10.1107/S1600536809027573

data_2222915
_publ_section_title
;
 Rietveld refinement of langbeinite-type K~2~YHf(PO~4~)~3~
;
_journal_coeditor_code           WM2244
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i63
_journal_page_last               i64
_journal_paper_doi               10.1107/S1600536809027573
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K2 Hf Y (P O4)3'
_chemical_formula_structural     'K2 Hf Y (P O4)3'
_chemical_formula_sum            'Hf K2 O12 P3 Y'
_chemical_formula_weight         630.51
_chemical_name_systematic
;
Potassium yttrium hafnium tris(orthophosphate)
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.30748(9)
_cell_length_b                   10.30748(9)
_cell_length_c                   10.30748(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1095.109(17)
_computing_cell_refinement       'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_data_collection       'PCXRD (Shimadzu, 2006)'
_computing_data_reduction        'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
PLATON (Spek, 2009) and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2006)'
_computing_structure_solution
'coordinates taken from an isotypic structure'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Shimadzu XRD-6000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_exptl_absorpt_coefficient_mu    35.937
_exptl_crystal_density_diffrn    3.824
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  colourless
_pd_char_particle_morphology     isometric
_pd_instr_location
;
?
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_prep_pressure                101.3
_pd_prep_temperature             293(2)
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105.0231
_pd_proc_2theta_range_min        5.0231
_pd_proc_info_excluded_regions   undef
_pd_proc_ls_background_function
;
FullProf Background 6-coeficient polynomial function
;
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_profile_function
;
Thompson--Cox--Hastings pseudo-Voigt Axial divergence asymmetry
(Thompson <i>et al.</i>, 1987)
;
_pd_proc_ls_prof_R_factor        5.3745
_pd_proc_ls_prof_wR_expected     2.8087
_pd_proc_ls_prof_wR_factor       7.0746
_pd_proc_wavelength              1.540530
_pd_spec_mounting                'glass container'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              1
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.51
_refine_ls_number_constraints    14
_refine_ls_number_parameters     48
_refine_ls_number_reflns         528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.51
_refine_ls_R_factor_all          3.14
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     'Standard least squares refinement'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm2244.cif
_cod_data_source_block           I
_cod_original_cell_volume        1095.11(2)
_cod_database_code               2222915