Neutron diffraction study of the monoclinic - tetragonal phase transition in NdNbO<sub>4</sub> and NdTaO<sub>4</sub>.
Saura-Múzquiz, Matilde; Mullens, Bryce G.; Maynard-Casely, Helen E; Kennedy, Brendan J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11485–11497; doi:10.1039/d1dt01981c

data_7707932
_publ_section_title
;
 Neutron diffraction study of the monoclinic - tetragonal&#x00A0;phase
 transition in NdNbO<sub>4</sub> and NdTaO<sub>4</sub>.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11485
_journal_page_last               11497
_journal_paper_doi               10.1039/d1dt01981c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Nd O4 Ta'
_chemical_formula_weight         389.18
_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             2021-05-28T16:21
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2021-05-28T16:21  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.7208(30)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.50402(22)
_cell_length_b                   11.2142(5)
_cell_length_c                   5.10419(21)
_cell_volume                     313.48(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5413
_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                     2021-05-28T16:21|NDTAO4_CLOSED|bjk|wombat
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0625
_pd_meas_2theta_range_max        132.4383
_pd_meas_2theta_range_min        19.5008
_pd_meas_number_of_points        1808
_pd_phase_name
'from C:/Experiments/2020/Wombat_August2020/NdTaO4_heating/NDTAO4_R'
_pd_proc_2theta_range_inc        0.0625
_pd_proc_2theta_range_max        132.4065
_pd_proc_2theta_range_min        19.469
_pd_proc_info_datetime           2021-05-28T16:21:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:    476.061     2:   -23.3364     3:    10.1750     4:    10.8351    
      5:   0.989045     6:   -5.95483     7:    1.42464     8:   -6.51788    
      9:    2.54279    
;
_pd_proc_ls_peak_cutoff          0.00100
_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)   =  811.902 #2(GV)   = -939.932 #3(GW)   =  475.431
 #4(GP)   =    0.000 #5(LX)   =   10.353 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0500 #11(H/L) =   0.0500 #12(eta) =   0.0000
 #13(S400 ) =  0.0E+00 #14(S040 ) =  0.0E+00 #15(S004 ) =  0.0E+00
 #16(S220 ) =  0.0E+00 #17(S202 ) =  0.0E+00 #18(S022 ) =  0.0E+00
 #19(S301 ) =  0.0E+00 #20(S103 ) =  0.0E+00 #21(S121 ) =  0.0E+00
 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        0.0368
_pd_proc_ls_prof_wR_expected     0.0366
_pd_proc_ls_prof_wR_factor       0.0470
_pd_proc_number_of_points        1808
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03795
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.843
_reflns_d_resolution_low         3.215
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             273
_cod_data_source_file            d1dt01981c4.cif
_cod_data_source_block           NDTAO4_CLOSED_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 (52 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 7707929--7707932.cif.
;
_cod_original_cell_volume        313.479(25)
_cod_database_code               7707932
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000