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_1563632
_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 Lu2 O12'
_chemical_formula_weight         872.36
_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                   9.91399(4)
_cell_length_b                   9.91399
_cell_length_c                   5.030150(29)
_cell_volume                     494.399(3)
_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  3.82345
_exptl_absorpt_correction_T_min  1.89400
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.41206         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        5.0
_pd_meas_number_of_points        5750
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.93272
_pd_proc_2theta_range_min        4.95272
_pd_proc_info_datetime           2010-02-27T13:11:37
_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:    1074.99     2:   -1305.61     3:    763.417     4:   -331.740    
      5:    70.2568     6:    35.3862     7:   -53.9775     8:    36.2668    
      9:   -7.77271    10:   -14.7825    11:    21.1540    12:   -4.14830    
     13:    3.70024    14:   -4.27530    15:    1.16114    16:   -8.22534    
     17:    15.7303    18:   -12.7461    19:   -3.83716    20:    21.6909    
     21:   -34.0977    22:    35.6040    23:   -22.5072    24:   -2.52327    
     25:    20.5184    26:   -29.3347    27:    24.4249    28:   -13.5120    
     29:   -4.24615    30:    17.4868    31:   -22.5333    32:    13.9242    
     33:   -8.60394    34:   -4.06385    35:    7.40929    36:   -6.50938    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.99719  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.99579, Max=   1.00847
;
_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)   =   27.102 #2(GV)   =  -14.900 #3(GW)   =   17.550
 #4(LX)   =    1.023 #5(LY)   =    8.271 #6(trns) =    0.000
 #7(asym) =   2.0514 #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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0385
_pd_proc_ls_prof_wR_expected     0.0265
_pd_proc_ls_prof_wR_factor       0.0566
_pd_proc_number_of_points        5750
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.14
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02405
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         7.010
_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            LU2CAGE4O12.cif
_cod_data_source_block           LU2CAGE4O12_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 (127 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 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        494.399(6)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ca1.00 Ge4 Lu2.00 O12'
_cod_database_code               1563632
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000