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_1563256
_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            'Cr0.43 Na0.35 O Sb0.08'
_chemical_formula_weight         55.28
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            4
_cell_length_a                   2.95982(8)
_cell_length_b                   2.95982(8)
_cell_length_c                   11.1903(7)
_cell_volume                     84.899(6)
_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_proc_info_datetime           2010-09-14T20:59:20
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 15 terms.
 Shifted Chebyshev function of 1st kind
      1:    275.198     2:   -348.632     3:    235.121     4:   -154.074    
      5:    96.7706     6:   -46.3690     7:    10.5513     8:    4.98458    
      9:   -7.48697    10:  -0.606296    11:    1.46861    12:    3.15095    
     13:  -0.958189    14:   -2.28836    15:    1.56562    
;
_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)   =    2.000 #3(GW)   =    5.000
 #4(GP)   =    0.000 #5(LX)   =   10.923 #6(LY)   =   60.930
 #7(S/L)  =   0.0248 #8(H/L)  =   0.0252
 #9(trns) =     0.00 #10(shft)=  -1.2341
 #11(stec)=   -39.03 #12(ptec)=    -3.31 #13(sfec)=     0.00
 #14(L11) =   -7.268 #15(L22) =  -14.909 #16(L33) =    0.107
 #17(L12) =    0.363 #18(L13) =    2.199 #19(L23) =    0.274
 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        0.0688
_pd_proc_ls_prof_wR_expected     0.0579
_pd_proc_ls_prof_wR_factor       0.0933
_refine_ls_goodness_of_fit_all   1.62
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.07382
_refine_ls_shift/su_max          0.48
_refine_ls_shift/su_mean         0.13
_reflns_d_resolution_high        1.112
_reflns_d_resolution_low         5.595
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              1
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             50
_cod_data_source_file            JSSC-2011-184-1043.cif
_cod_data_source_block           Na0.7Cr0.85Sb0.15O2
_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 (747 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 (114 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        84.90(1)
_cod_database_code               1563256
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000