Insights into the structural variations in SmNb<sub>1-<i>x</i></sub>Ta<sub><i>x</i></sub>O<sub>4</sub> and HoNb<sub>1-<i>x</i></sub>Ta<sub><i>x</i></sub>O<sub>4</sub> combined experimental and computational studies.
Mullens, Bryce G.; Avdeev, Maxim; Brand, Helen E. A.; Mondal, S.; Vaitheeswaran, G.; Kennedy, Brendan J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9103–9117; doi:10.1039/d1dt01051d

data_7707609
_publ_section_title
;
 Insights into the structural variations in
 SmNb<sub>1-<i>x</i></sub>Ta<sub><i>x</i></sub>O<sub>4</sub> and
 HoNb<sub>1-<i>x</i></sub>Ta<sub><i>x</i></sub>O<sub>4</sub> combined
 experimental and computational studies.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9103
_journal_page_last               9117
_journal_paper_doi               10.1039/d1dt01051d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Nb O4 Sm'
_chemical_formula_weight         307.30
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_date             2021-05-20T14:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2021-05-20T14:21  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.67780(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.420642(6)
_cell_length_b                   11.175429(14)
_cell_length_c                   5.119937(6)
_cell_volume                     309.1224(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.99
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.687514
_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_block_id
2021-05-20T14:21|SMNBO4_X0|bjk|Australian_Synchrotron
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_number_of_points        19879
_pd_phase_name                   'SMNBO4_X0  Lambda = 0.6875139'
_pd_proc_info_datetime           2021-05-20T14:21:04
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    6176.08     2:   -7824.88     3:    5606.97     4:   -3351.33    
      5:    1652.96     6:   -552.752     7:    71.9928     8:    60.9060    
      9:   -2.43028    10:   -57.1157    11:    90.9999    12:   -43.5172    
     13:    21.1325    14:    20.3264    15:   -34.7208    16:    36.5522    
     17:   -26.6427    18:    13.4507    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    7.493 #2(GV)   =   -0.845 #3(GW)   =   -1.401
 #4(GP)   =    1.537 #5(LX)   =    0.667 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   1.0000
 #13(S400 ) =  4.9E-04 #14(S040 ) =  0.0E+00 #15(S004 ) =  1.3E-03
 #16(S220 ) =  1.7E-04 #17(S202 ) =  2.2E-03 #18(S022 ) =  2.4E-04
 #19(S301 ) = -1.8E-03 #20(S103 ) =  3.7E-03 #21(S121 ) =  2.4E-04
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0323
_pd_proc_ls_prof_wR_expected     0.0132
_pd_proc_ls_prof_wR_factor       0.0475
_pd_proc_number_of_points        19879
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04827
_refine_ls_shift/su_max          0.19
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.549
_reflns_d_resolution_low         5.588
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             983
_cod_data_source_file            d1dt01051d5.cif
_cod_data_source_block           SMNBO4_X0_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (40 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707607--7707609.cif.
;
_cod_original_cell_volume        309.1220(10)
_cod_database_code               7707609
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000