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_1563638
_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 Y2'
_chemical_formula_weight         700.24
_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                   9.98756(9)
_cell_length_b                   9.98756
_cell_length_c                   5.06434(6)
_cell_volume                     505.175(8)
_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  25.83779
_exptl_absorpt_correction_T_min  10.74402
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     -1.5321         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        85.08
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        4155
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        85.06242
_pd_proc_2theta_range_min        1.98242
_pd_proc_info_datetime           2010-02-27T13:15:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 26 terms.
 Shifted Chebyshev function of 1st kind
      1:    499.931     2:   -599.416     3:    338.324     4:   -117.842    
      5:    15.4799     6:   -2.91578     7:    12.4885     8:   -18.1539    
      9:    13.1585    10:   -7.35565    11:    2.15208    12:   -1.58965    
     13:    15.4182    14:   -9.71734    15:    3.87201    16:   0.792152    
     17:   -3.13867    18:    2.93429    19:    4.29616    20:   -7.62572    
     21:    4.02237    22:    2.07391    23:   -10.2521    24:    15.0391    
     25:   -12.6785    26:    2.88237    
;
_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)   =   36.752 #2(GV)   =  -20.468 #3(GW)   =   15.875
 #4(LX)   =    1.850 #5(LY)   =   11.845 #6(trns) =    0.000
 #7(asym) =   1.0000 #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        0.0423
_pd_proc_ls_prof_wR_expected     0.0431
_pd_proc_ls_prof_wR_factor       0.0579
_pd_proc_number_of_points        4155
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03506
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.141
_reflns_d_resolution_low         7.062
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             106
_cod_data_source_file            Y2CAGe4O12.cif
_cod_data_source_block           Y2CA(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        505.175(12)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ca1.00 Ge4 O12 Y2.00'
_cod_database_code               1563638
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000