A new langbeinite-type phosphate K~2~GdHf(PO~4~)~3~: synthesis, crystal structure, band structure and luminescence properties
Nan, Hua; Chen, Li; Zhang, Rui-Juan; Zhao, Dan; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620009857

data_2022199
_publ_section_title
;
 A new langbeinite-type phosphate K~2~GdHf(PO~4~)~3~: synthesis, crystal
 structure, band structure and luminescence properties
;
_journal_coeditor_code           KY3197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620009857
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'K2 Gd Hf (P O4)3'
_chemical_formula_sum            'Gd Hf K2 O12 P3'
_chemical_formula_weight         698.85
_chemical_name_systematic
;
Dipotassium gadolinium hafnium tris(phosphate)
;
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3179(7)
_cell_length_b                   10.3179(7)
_cell_length_c                   10.3179(7)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.71
_cell_volume                     1098.43(13)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
SHELXL2018  (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXTL2018  (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.261
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.686
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.580
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 363 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.019(11)
_refine_ls_extinction_coef       0.00042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0054P)^2^+0.3204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                888
_reflns_number_total             927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3197sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1098.4(2)
_cod_database_code               2022199
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.555
_shelx_hkl_checksum              20266
_shelx_res_checksum              38046
_cod_database_fobs_code 2022199