Rietveld refinement of the langbeinite-type phosphate K~2~Ni~0.5~Hf~1.5~(PO~4~)~3~
Zhou, Liang; Butenko, Denys S.; Ogorodnyk, Ivan V.; Klyui, Nickolai I.; Zatovsky, Igor V.; Acta Crystallographica Section E 76 (2020) 1634–1637; doi:10.1107/S2056989020012062

data_2243593
_publ_section_title
;
 Rietveld refinement of the langbeinite-type phosphate
 K~2~Ni~0.5~Hf~1.5~(PO~4~)~3~
;
_journal_coeditor_code           WM5581
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1634
_journal_page_last               1637
_journal_paper_doi               10.1107/S2056989020012062
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'K2 Ni0.5 Hf1.5 (P O4)3'
_chemical_formula_moiety         'Hf1.5 Ni0.5 O12 P3, 2(K)'
_chemical_formula_structural
;
Potassium nickel(II) hafnium(IV) tris(orthophosphate)
;
_chemical_formula_sum            'Hf1.5 K2 Ni0.5 O12 P3'
_chemical_formula_weight         660.192
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.12201(5)
_cell_length_b                   10.12201(5)
_cell_length_c                   10.12201(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1037.051(9)
_computing_cell_refinement
;
<i>FULLPROF</i> (Rodriguez-Carvajal, 2020)
;
_computing_data_collection
;
Software supplied by instrument manufacturer
(http://www.haoyuanyiqi.com/en/xsxysy/s_23_30.html)
;
_computing_data_reduction
;
Software supplied by instrument manufacturer
(http://www.haoyuanyiqi.com/en/xsxysy/s_23_30.html)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2020), WingX (Farrugia, 2012)
and enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
<i>FULLPROF</i> (Rodriguez-Carvajal, 2020)
;
_computing_structure_solution    'isomorphic replacement'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 scintilation
_diffrn_measurement_device_type  'Haoyuan Instrument Co. Ltd DX-2700B'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    40.680
_exptl_crystal_density_diffrn    4.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_pd_char_colour                  yellow
_pd_char_particle_morphology     tetrahedra
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        4751
_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        105.0081
_pd_proc_2theta_range_min        10.0081
_pd_proc_ls_background_function
;
Linear Interpolation between a set background points with refinable heights
;
_pd_proc_ls_pref_orient_corr
;
Modified March's Function
;
_pd_proc_ls_profile_function
;
Thompson-Cox-Hastings pseudo-Voigt * Axial divergence asymmetry
;
_pd_proc_ls_prof_R_factor        6.1109
_pd_proc_ls_prof_wR_expected     4.0199
_pd_proc_ls_prof_wR_factor       7.8313
_pd_proc_wavelength              1.540598
_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   2.1
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    3
_refine_ls_number_parameters     107
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      2.1
_refine_ls_R_factor_all          3.21
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     'Standard least squares refinement'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            wm5581sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1037.052(9)
_cod_database_code               2243593
_cod_database_fobs_code 2243593