Two new phosphate langbeinites, Rb~2~YbTi(PO~4~)~3~ and Rb~2~Yb~0.32~Ti~1.68~(PO~4~)~3~, investigated at 293 and 150K
Joacim C. M. Gustafsson; Stefan T. Norberg; Göran Svensson; Jörgen Albertsson; Acta Crystallographica Section C 61 (2005) i9–i13; doi:10.1107/S0108270104030525

data_2014610
_publ_section_title
;
 Two new phosphate langbeinites, Rb~2~YbTi(PO~4~)~3~ and
 Rb~2~Yb~0.32~Ti~1.68~(PO~4~)~3~, investigated at 293 and 150K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i9
_journal_page_last               i13
_journal_paper_doi               10.1107/S0108270104030525
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb2 Yb0.32 Ti1.68 (P O4)3'
_chemical_formula_moiety         'O12 P3 Rb2 Ti1.68 Yb0.32'
_chemical_formula_structural
;
  'Rb2 (Ti0.80 Yb0.2)(Ti0.88 Yb0.12) (P O4)3'
;
_chemical_formula_sum            'O12 P3 Rb2 Ti1.68 Yb0.32'
_chemical_formula_weight         591.07
_chemical_name_common            Langbeinite
_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'
_atom_type_scat_source
'Sasaki, S. Numerical tables of Anomalous Scattering Factors'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2132(2)
_cell_length_b                   10.2132(2)
_cell_length_c                   10.2132(2)
_cell_measurement_reflns_used    4133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.05
_cell_measurement_theta_min      3.46
_cell_volume                     1065.33(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction
;
SMART-NT and SADABS (Sheldrick, 2001)
;
_computing_molecular_graphics
;
'Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2000)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Coordinates from (I)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.87200
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2811
_diffrn_reflns_theta_full        34.05
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.122
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.070
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     61
_refine_ls_number_reflns         771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                766
_reflns_number_total             771
_reflns_threshold_expression     'F^2^ > 2\s(F^2^)'
_cod_data_source_file            bc1051.cif
_cod_data_source_block           II_293_K
_cod_original_sg_symbol_Hall     P_2ac_2ab_3
_cod_database_code               2014610
_cod_database_fobs_code          2014610