Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or Y; M=Ca, Mn, Zn
Zubkov, Vladimir G.; Tarakina, Nadezda V.; Leonidov, Ivan I.; Tyutyunnik, Alexander P.; Surat, Ludmila L.; Melkozerova, Marina A.; Zabolotskaya, Elena V.; Kellerman, Dina G.; Journal of Solid State Chemistry 183 (2010) 1186–1193; doi:10.1016/j.jssc.2010.03.027

data_1563642
_publ_section_title
;
 Synthesis and crystal structure of Ln2M2+Ge4O12, Ln=rare-earth element or
 Y; M=Ca, Mn, Zn
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1186
_journal_page_last               1193
_journal_paper_doi               10.1016/j.jssc.2010.03.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ca Ge4 O12 Yb2'
_chemical_formula_weight         868.51
_space_group_IT_number           125
_space_group_name_Hall           '-P 4a 2b'
_space_group_name_H-M_alt        'P 4/n b m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n b m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.92787(7)
_cell_length_b                   9.92787
_cell_length_c                   5.03951(4)
_cell_volume                     496.707(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  3.12777
_exptl_absorpt_correction_T_min  1.73248
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.35457         0.0000    
Correction is refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        5900
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.95223
_pd_proc_2theta_range_min        1.97223
_pd_proc_info_datetime           2010-02-27T13:07:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1712.26     2:   -2158.78     3:    1241.36     4:   -561.456    
      5:    174.115     6:   -29.5776     7:   0.142022     8:   -37.5034    
      9:    64.8865    10:   -87.1156    11:    72.1918    12:   -52.1321    
     13:    62.9466    14:   -53.4133    15:    26.5140    16:   -14.6542    
     17:    19.5747    18:   -18.0519    19:    18.7956    20:   -13.6257    
     21:    13.6440    22:   -22.7338    23:    38.3596    24:   -49.0194    
     25:    36.4904    26:   -5.78488    27:   -24.5821    28:    34.3930    
     29:   -35.8478    30:    14.1674    31:    17.9179    32:   -41.8089    
     33:    32.9422    34:   -13.2378    35:   -1.34101    36:    9.37558    
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   41.395 #2(GV)   =  -16.792 #3(GW)   =   16.540
 #4(LX)   =    1.774 #5(LY)   =    9.147 #6(trns) =    0.000
 #7(asym) =   2.3789 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0020 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0424
_pd_proc_ls_prof_wR_expected     0.0214
_pd_proc_ls_prof_wR_factor       0.0643
_pd_proc_number_of_points        5900
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02672
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.892
_reflns_d_resolution_low         7.020
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             207
_cod_data_source_file            YB2CAGe4O12.cif
_cod_data_source_block           YB2CA(VO3)4_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (194 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (68 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        496.708(9)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ca1.00 Ge4 O12 Yb2.00'
_cod_database_code               1563642
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000