Rietveld refinement of the langbeinite-type mixed-metal phosphate K~2~Ni~0.5~Zr~1.5~(PO~4~)~3~
Zatovsky, Igor V.; Acta Crystallographica Section E 70 (2014) i41–; doi:10.1107/S1600536814013658

data_2239709
_publ_section_title
;
 Rietveld refinement of the langbeinite-type mixed-metal phosphate
 K~2~Ni~0.5~Zr~1.5~(PO~4~)~3~
;
_journal_coeditor_code           WM5021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_paper_doi               10.1107/S1600536814013658
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K2 Ni0.5 Zr1.5 (P O4)3'
_chemical_formula_moiety         'Ni0.5 O12 P3 Zr1.5, 2(K)'
_chemical_formula_sum            'K2 Ni0.5 O12 P3 Zr1.5'
_chemical_formula_weight         529.285
_chemical_name_systematic
;
Dipotassium [nickel(II) zirconium(IV)] tris(orthophosphate)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_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                   10.15724(13)
_cell_length_b                   10.15724(13)
_cell_length_c                   10.15724(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1047.92(2)
_computing_cell_refinement
'<i>DICVOL-2004</i> (Boultif & Lou\"er, 2004)'
_computing_data_collection       '<i>PCXRD</i> (Shimadzu, 2006)'
_computing_data_reduction        '<i>FULLPROF</i> (Rodriguez-Carvajal, 2006)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009) and <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
;
_computing_structure_refinement  '<i>FULLPROF</i> (Rodriguez-Carvajal, 2006)'
_computing_structure_solution    '<i>FULLPROF</i> (Rodriguez-Carvajal, 2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Shimadzu LabX XRD-6000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_exptl_absorpt_coefficient_mu    25.543
_exptl_crystal_density_diffrn    3.355
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  yellow
_pd_char_particle_morphology     isometric
_pd_meas_2theta_range_inc        0.020006
_pd_meas_2theta_range_max        105.00000
_pd_meas_2theta_range_min        11.00000
_pd_meas_number_of_points        4701
_pd_meas_scan_method             step
_pd_prep_pressure                101.3
_pd_prep_temperature             293(2)
_pd_proc_2theta_range_inc        0.020006
_pd_proc_2theta_range_max        104.9105
_pd_proc_2theta_range_min        10.9104
_pd_proc_ls_background_function
;
Linear Interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr
;
March-Dollase Numeric Multiaxial Function
;
_pd_proc_ls_profile_function
;
Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry
;
_pd_proc_ls_prof_R_factor        0.100
_pd_proc_ls_prof_wR_expected     0.034
_pd_proc_ls_prof_wR_factor       0.134
_pd_proc_wavelength              1.540598
_pd_spec_mounting                'glass container'
_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_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    9
_refine_ls_number_parameters     107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      3.97
_refine_ls_R_factor_all          0.035
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     'Standard least squares refinement'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm5021sup1.cf
_cod_data_source_block           I
_cod_database_code               2239709