Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
Guo, Shu; Zhong, Ruidan; Górnicka, Karolina; Klimczuk, Tomasz; Cava, R. J.; Chemistry of Materials 32 (2020) 10670–10677; doi:10.1021/acs.chemmater.0c03850

data_4003833
_publ_section_title
;
 Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular
 Lattice Material Rb3Yb(PO4)2
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10670
_journal_page_last               10677
_journal_paper_doi               10.1021/acs.chemmater.0c03850
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         '2(O4 P1 Rb1.5 Yb0.5)'
_chemical_formula_sum            'O8 P2 Rb3 Yb'
_chemical_formula_weight         619.39
_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'
_audit_creation_date             2020-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.6326(11)
_cell_length_b                   5.6326(11)
_cell_length_c                   8.0606(18)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    298
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.53
_cell_volume                     221.47(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.466
_diffrn_reflns_theta_min         2.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.308
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1379 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.5985.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.538
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0203P)^2^+0.6086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                275
_reflns_number_total             288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03850_si_001.cif
_cod_data_source_block           shu_pyb_0m
_cod_depositor_comments          'Adding full bibliography for 4003833.cif.'
_cod_original_cell_volume        221.47(10)
_cod_database_code               4003833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.342
_olex2_refinement_description
;
1. Others
 Fixed Sof: O2(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'