Co-substitution Design: A New Glaserite-type Rare-earth Phosphate K2RbSc(PO4)2 with High Structural Tolerance
Zhou, Jingfang; Gong, Pifu; Xia, Mingjun; Wu, Qian; Dalton Transactions  (2023) –; doi:10.1039/D3DT02494F

data_7714013
_publ_section_title
;
 Co-substitution Design: A New Glaserite-type Rare-earth Phosphate
 K2RbSc(PO4)2 with High Structural Tolerance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02494F
_journal_year                    2023
_chemical_formula_moiety         'K2 O8 P2 Rb1 Sc1'
_chemical_formula_sum            'K2 O8 P2 Rb Sc'
_chemical_formula_weight         398.57
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.4662(6)
_cell_length_b                   5.4662(6)
_cell_length_c                   7.7027(11)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9700
_cell_measurement_theta_min      4.2640
_cell_volume                     199.32(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1402
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.515
_diffrn_reflns_theta_min         4.305
_exptl_absorpt_coefficient_mu    8.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_description       block
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       0.13(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         217
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+3.8276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                186
_reflns_number_total             217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02494f2.cif
_cod_data_source_block           z12
_cod_original_cell_volume        199.32(5)
_cod_database_code               7714013
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
;
_shelx_res_checksum              28586
_olex2_submission_special_instructions 'No special instructions were received'