Preparation, crystal structures and rapid hydration of P2- and P3-type sodium chromium antimony oxides
Pospelov, A.A.; Nalbandyan, V.B.; Journal of Solid State Chemistry 184 (2011) 1043–1047; doi:10.1016/j.jssc.2011.03.011

data_1563257
_publ_section_title
;
 Preparation, crystal structures and rapid hydration of P2- and P3-type
 sodium chromium antimony oxides
;
_journal_issue                   5
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1043
_journal_page_last               1047
_journal_paper_doi               10.1016/j.jssc.2011.03.011
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Cr0.4 Na0.29 O Sb0.1'
_chemical_formula_weight         55.99
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   2.96620(7)
_cell_length_b                   2.9662
_cell_length_c                   16.937(1)
_cell_volume                     129.053(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_proc_info_datetime           2010-09-07T19:42:53
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 15 terms.
 Shifted Chebyshev function of 1st kind
      1:    74.0121     2:   -95.1718     3:    76.9852     4:   -47.1036    
      5:    30.3857     6:   -14.8892     7:    5.48901     8:   0.550840    
      9:   -3.46299    10:    5.39971    11:   -5.58909    12:    3.91628    
     13:   -2.88050    14:   0.849902    15:  -0.263940    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(GP)   =    0.000 #5(LX)   =    1.501 #6(LY)   =   41.454
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0318
 #9(trns) =     0.00 #10(shft)=   0.2421
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0958
_pd_proc_ls_prof_wR_expected     0.1150
_pd_proc_ls_prof_wR_factor       0.1291
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08597
_refine_ls_shift/su_max          4.65
_refine_ls_shift/su_mean         1.17
_reflns_d_resolution_high        1.022
_reflns_d_resolution_low         5.645
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              1
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -14
_reflns_number_total             54
_cod_data_source_file            JSSC-2011-184-1043.cif
_cod_data_source_block           Na0.58Cr0.79Sb0.21O2
_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 (515 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 (89 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        129.05(1)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cr0.40 Na0.29 O Sb0.10'
_cod_database_code               1563257
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000