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_1563630
_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 Ho2 O12'
_chemical_formula_weight         852.29
_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                   9.99176(4)
_cell_length_b                   9.99176
_cell_length_c                   5.068100(27)
_cell_volume                     505.975(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  10.53131
_exptl_absorpt_correction_T_min  2.91692
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.69076         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        119.95836
_pd_proc_2theta_range_min        1.97836
_pd_proc_info_datetime           2010-02-27T12:55:25
_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:    4900.48     2:   -6159.43     3:    3887.99     4:   -1859.25    
      5:    594.436     6:   -78.4291     7:   -46.2128     8:   -46.3003    
      9:    121.326    10:   -177.610    11:    138.549    12:   -46.8099    
     13:    21.3624    14:   -51.4223    15:    82.8491    16:   -107.420    
     17:    107.799    18:   -54.3985    19:    1.87371    20:    20.5505    
     21:    15.3265    22:   -46.5666    23:    85.4518    24:   -104.650    
     25:    78.0326    26:   -24.2015    27:   -28.4135    28:    61.4798    
     29:   -64.5438    30:    33.5069    31:    24.7524    32:   -71.9268    
     33:    80.7342    34:   -59.4004    35:    28.7903    36:    10.6919    
;
_pd_proc_ls_peak_cutoff          0.00050
_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)   =   23.909 #2(GV)   =  -11.416 #3(GW)   =   15.466
 #4(LX)   =    2.278 #5(LY)   =    9.811 #6(trns) =    0.000
 #7(asym) =   2.2037 #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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0224
_pd_proc_ls_prof_wR_expected     0.0144
_pd_proc_ls_prof_wR_factor       0.0332
_pd_proc_number_of_points        5900
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.02204
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         7.065
_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             210
_cod_data_source_file            HO2CAGe4O12.cif
_cod_data_source_block           HO2CAV4O12_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 (56 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        505.975(6)
_cod_original_sg_symbol_H-M      'P 4/n b m'
_cod_original_formula_sum        'Ca1.00 Ge4 Ho2.00 O12'
_cod_database_code               1563630
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000