#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:49:53 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1131 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7700005
loop_
_publ_author_name
'Saura-Múzquiz, Matilde'
'Mullens, Bryce G.'
'Maynard-Casely, Helen E.'
'Kennedy, Brendan J.'
_publ_section_title
;
 Neutron diffraction study of the monoclinic -- tetragonal phase
 transition in NdNbO4 and NdTaO4
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              11485
_journal_page_last               11497
_journal_paper_doi               10.1039/D1DT01981C
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Nb Nd O4'
_chemical_formula_weight         301.14
_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             2021-05-28T16:19
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2021-05-28T16:19  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.5234(25)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.46272(18)
_cell_length_b                   11.2666(4)
_cell_length_c                   5.14029(18)
_cell_volume                     315.380(19)
_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                     2021-05-28T16:19|NDNBO4_HEATING_MONO|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                   NdNbO4_heating/Monoclinic
_pd_proc_2theta_range_inc        0.0625
_pd_proc_2theta_range_max        132.3723
_pd_proc_2theta_range_min        19.4348
_pd_proc_info_datetime           2021-05-28T16:19:53
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    497.171     2:   -10.8076     3:    9.47778     4:    10.1405    
      5:   -2.43892     6:   -6.86093     7:    2.71832     8:   -7.70659    
      9:    2.49050    10:    3.62726    
;
_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)   =  798.376 #2(GV)   = -933.656 #3(GW)   =  509.285
 #4(GP)   =    0.000 #5(LX)   =    5.274 #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        0.0332
_pd_proc_ls_prof_wR_expected     0.0363
_pd_proc_ls_prof_wR_factor       0.0423
_pd_proc_number_of_points        1808
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03928
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.844
_reflns_d_resolution_low         3.200
_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             274
_cod_data_source_file            d1dt01981c1.cif
_cod_data_source_block           NDNBO4_HEATING_MONO_publ
_cod_original_cell_volume        315.381(22)
_cod_database_code               7700005
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y,-z
-1 -x,-y,-z
-2 +x+1/2,-y,+z
101 +x+1/2,+y+1/2,+z+1/2
102 -x,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +x,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Nd Nd1 0.25 0.12050(20) 0.0 1.0 Uiso 0.0055(5) 4
Nb Nb1 0.25 0.64488(19) 0.0 1.0 Uiso 0.0084(6) 4
O- O1 0.0093(4) 0.71691(15) 0.2022(4) 1.0 Uiso 0.0101(5) 8
O- O2 0.9021(4) 0.45647(18) 0.2420(4) 1.0 Uiso 0.0093(5) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
Nd+3 4.0 0.7690 International_Tables_Vol_C
Nb+5 4.0 0.7054 International_Tables_Vol_C
O-2 16.0 0.5803 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O1 85.36(11) -1_565 . -2_554 N
O1 Nd1 O1 75.42(9) -1_565 . 101_544 N
O1 Nd1 O1 65.96(6) -1_565 . 102_334 N
O1 Nd1 O2 122.21(7) -1_565 . 101_444 N
O1 Nd1 O2 124.95(7) -1_565 . 102_434 N
O1 Nd1 O2 153.90(11) -1_565 . -101_544 N
O1 Nd1 O2 68.58(7) -1_565 . -102_343 N
O1 Nd1 O1 65.96(6) -2_554 . 101_544 N
O1 Nd1 O1 75.42(9) -2_554 . 102_334 N
O1 Nd1 O2 124.95(7) -2_554 . 101_444 N
O1 Nd1 O2 122.21(7) -2_554 . 102_434 N
O1 Nd1 O2 68.58(7) -2_554 . -101_544 N
O1 Nd1 O2 153.90(11) -2_554 . -102_343 N
O1 Nd1 O1 126.73(12) 101_544 . 102_334 N
O1 Nd1 O2 75.93(8) 101_544 . 101_444 N
O1 Nd1 O2 156.56(10) 101_544 . 102_434 N
O1 Nd1 O2 91.97(7) 101_544 . -101_544 N
O1 Nd1 O2 106.89(7) 101_544 . -102_343 N
O1 Nd1 O2 156.56(10) 102_334 . 101_444 N
O1 Nd1 O2 75.93(8) 102_334 . 102_434 N
O1 Nd1 O2 106.89(7) 102_334 . -101_544 N
O1 Nd1 O2 91.97(7) 102_334 . -102_343 N
O2 Nd1 O2 82.46(12) 101_444 . 102_434 N
O2 Nd1 O2 74.88(9) 101_444 . -101_544 N
O2 Nd1 O2 73.49(7) 101_444 . -102_343 N
O2 Nd1 O2 73.49(7) 102_434 . -101_544 N
O2 Nd1 O2 74.88(9) 102_434 . -102_343 N
O2 Nd1 O2 137.51(15) -101_544 . -102_343 N
O1 Nb1 O1 129.97(16) 1_555 . 2_555 N
O1 Nb1 O2 109.68(9) 1_555 . -1_665 N
O1 Nb1 O2 100.88(9) 1_555 . -2_454 N
O1 Nb1 O2 100.88(9) 2_555 . -1_665 N
O1 Nb1 O2 109.68(9) 2_555 . -2_454 N
O2 Nb1 O2 103.18(18) -1_665 . -2_454 N
Nd1 O1 Nd1 104.58(9) -1_565 . 101_455 N
Nd1 O1 Nb1 118.44(10) -1_565 . 1_555 N
Nd1 O1 Nb1 127.74(11) 101_455 . 1_555 N
Nd1 O2 Nd1 105.12(9) 101_555 . -101_555 N
Nd1 O2 Nb1 132.73(11) 101_555 . -1_665 N
Nd1 O2 Nb1 116.54(12) -101_755 . -1_665 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd1 3.8513(32) . -1_555 N
Nd1 Nd1 3.8513(32) . -1_655 N
Nd1 Nd1 3.8886(34) . -101_443 N
Nd1 Nd1 3.8886(34) . -101_444 N
Nd1 Nb1 3.61029(27) . 101_444 N
Nd1 Nb1 3.61029(27) . 101_545 N
Nd1 O1 2.4918(26) . -1_565 N
Nd1 O1 2.4918(26) . -2_565 N
Nd1 O1 2.4231(21) . 101_544 N
Nd1 O1 2.4231(21) . 102_545 N
Nd1 O2 2.4574(25) . 101_444 N
Nd1 O2 2.4574(25) . 102_645 N
Nd1 O2 2.3930(23) . -101_544 N
Nd1 O2 2.3930(23) . -102_343 N
Nb1 Nd1 3.61029(27) . 101_454 N
Nb1 Nd1 3.61029(27) . 101_555 N
Nb1 O1 1.9193(20) . 1_555 N
Nb1 O1 1.9193(20) . 2_555 N
Nb1 O1 2.4860(25) . -101_454 N
Nb1 O1 2.4860(25) . -102_453 N
Nb1 O2 1.8378(23) . -1_665 N
Nb1 O2 1.8378(23) . -2_465 N
O1 Nd1 2.4918(26) . -1_565 N
O1 Nd1 2.4231(21) . 101_455 N
O1 Nb1 1.9193(20) . 1_555 N
O1 Nb1 2.4860(25) . -101_454 N
O2 Nd1 2.4574(25) . 101_555 N
O2 Nd1 2.3930(23) . -101_544 N
O2 Nb1 1.8378(23) . -1_665 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
526.4 0.001907 521.02600 521.49866
494.9 0.002029 520.55121 520.98676
514.2 0.001941 520.08093 520.48346
518.5 0.001924 519.61517 519.98840
500.0 0.001993 519.15393 519.50092
498.7 0.002011 518.69727 519.02069
525.4 0.001907 518.24518 518.54736
539.9 0.001858 517.79767 518.08063
494.8 0.002029 517.35480 517.62036
535.5 0.001874 516.91650 517.16614
516.4 0.001941 516.48285 516.71802
545.0 0.001842 516.05383 516.27576
530.3 0.001890 515.62946 515.83917
498.5 0.002011 515.20978 515.40833
499.8 0.001993 514.79474 514.98297
504.1 0.001975 514.38434 514.56305
514.0 0.001941 513.97864 514.14850
517.5 0.001941 513.57764 513.73932
496.9 0.002011 513.18134 513.33539
562.1 0.001780 512.78973 512.93671
474.7 0.002104 512.40283 512.54321
501.0 0.001993 512.02063 512.15485
521.4 0.001924 511.64316 511.77158
509.0 0.001958 511.27039 511.39337
508.9 0.001958 510.90231 511.02026
510.0 0.001958 510.53897 510.53928
512.7 0.001958 510.18033 510.18063
538.1 0.001858 509.82642 509.82669
512.3 0.001958 509.47723 509.47751
508.1 0.001975 509.13272 509.13300
508.7 0.001958 508.79294 508.79321
486.8 0.002047 508.45789 508.45813
493.8 0.002029 508.12750 508.12778
521.8 0.001924 507.80185 507.80209
509.7 0.001958 507.48087 507.48114
507.4 0.001975 507.16458 507.16486
475.2 0.002104 506.85300 506.85324
482.8 0.002066 506.54608 506.54633
507.5 0.001975 506.24384 506.24411
513.1 0.001941 505.94626 505.94653
525.1 0.001907 505.65335 505.65359
492.5 0.002029 505.36508 505.36533
515.5 0.001941 505.08145 505.08170
513.6 0.001941 504.80246 504.80270
527.4 0.001890 504.52811 504.52835
516.8 0.001941 504.25836 504.25858
513.1 0.001941 503.99319 503.99344
533.8 0.001874 503.73264 503.73288
516.1 0.001941 503.47665 503.47687
547.3 0.001826 503.22525 503.22546
510.5 0.001958 502.97836 502.97861
490.6 0.002047 502.73605 502.73627
527.3 0.001890 502.49826 502.49847
490.3 0.002047 502.26498 502.26520
512.9 0.001958 502.03619 502.03644
477.5 0.002085 501.81192 501.81213
492.0 0.002029 501.59210 501.59232
486.6 0.002047 501.37674 501.37695
469.5 0.002124 501.16580 501.16602
510.2 0.001958 500.95929 500.95950
496.9 0.002011 500.75720 500.75742
504.3 0.001975 500.55951 500.55969
520.2 0.001924 500.36615 500.36636
482.6 0.002066 500.17719 500.17740
498.9 0.002011 499.99255 499.99274
486.5 0.002047 499.81223 499.81241
493.6 0.002029 499.63617 499.63638
492.6 0.002029 499.46445 499.46463
512.7 0.001958 499.29694 499.29715
479.8 0.002085 499.13370 499.13388
491.7 0.002029 498.97467 498.97485
507.9 0.001975 498.81985 498.82004
496.3 0.002011 498.66919 498.66937
481.4 0.002085 498.52271 498.52289
453.1 0.002204 498.38037 498.38055
471.4 0.002124 498.24213 498.24231
502.7 0.001993 498.10797 498.10815
501.7 0.001993 497.97791 497.97809
521.2 0.001924 497.85190 497.85205
475.5 0.002104 497.72989 497.73007
484.5 0.002066 497.61191 497.61206
502.4 0.001993 497.49789 497.49805
478.6 0.002085 497.38782 497.38800
497.3 0.002011 497.28171 497.28186
492.0 0.002029 497.17950 497.17966
506.9 0.001975 497.08118 497.08133
511.8 0.001958 496.98669 496.98685
493.6 0.002029 496.89606 496.89621
504.5 0.001975 496.80923 496.80939
518.0 0.001924 496.72620 496.72635
497.4 0.002011 496.64691 496.64706
504.9 0.001975 496.57138 498.57004
514.7 0.001941 496.49954 498.59555
509.0 0.001958 496.43140 498.63202
504.6 0.001975 496.36688 498.68015
520.3 0.001924 496.30603 498.74078
495.5 0.002011 496.24878 498.81488
501.9 0.001993 496.19510 498.90347
542.2 0.001842 496.14496 499.00775
519.9 0.001924 496.09836 499.12915
519.3 0.001924 496.05527 499.26926
498.3 0.002011 496.01563 499.42996
521.6 0.001924 495.97943 499.61343
501.2 0.001993 495.94666 499.82224
502.9 0.001993 495.91724 500.05930
489.6 0.002047 495.89120 500.32819
519.3 0.001924 495.86850 500.63300
477.1 0.002104 495.84912 500.99121
483.6 0.002066 495.83301 501.38446
509.3 0.001958 495.82013 501.83185
497.2 0.002011 495.81046 502.34207
510.2 0.001958 495.80399 502.92599
517.4 0.001941 495.80069 503.59689
532.3 0.001874 495.80051 504.37177
544.1 0.001842 495.80344 505.27304
571.6 0.001751 495.80945 506.33276
521.5 0.001924 495.81851 507.60324
520.2 0.001924 495.83057 510.86069
520.2 0.001924 495.84561 513.02856
528.5 0.001890 495.86365 516.12250
509.0 0.001958 495.88458 520.96924
527.2 0.001890 495.90842 529.11768
596.1 0.001680 495.93512 543.25018
566.0 0.001765 495.96469 567.65466
609.1 0.001639 495.99704 608.67004
629.9 0.001587 496.03220 674.97437
718.6 0.001392 496.07007 777.44720
942.4 0.001061 496.11069 928.09210
1205.2 0.000831 496.15402 1137.26416
1445.5 0.000693 496.19998 1408.54761
1782.9 0.000562 496.24860 1731.61963
2099.5 0.000477 496.29977 2075.65820
2366.6 0.000423 496.35358 2388.11572
2565.4 0.000389 496.40988 2603.27661
2642.9 0.000379 496.46872 2661.44971
2523.6 0.000397 496.53003 2535.11523
2320.4 0.000430 496.59381 2249.44702
1899.7 0.000526 496.65997 1874.31689
1505.6 0.000664 496.72858 1489.85437
1175.2 0.000850 496.79950 1156.91431
906.7 0.001104 496.87277 905.58136
711.0 0.001403 496.94836 737.75171
647.9 0.001538 497.02621 637.78033
615.8 0.001626 497.10629 584.44507
595.1 0.001680 497.18860 559.19543
571.4 0.001751 497.27310 549.40533
610.3 0.001639 497.35974 548.16223
563.4 0.001780 497.44849 552.79236
572.7 0.001751 497.53934 563.59753
551.4 0.001811 497.63223 583.31299
589.2 0.001694 497.72720 617.16534
659.7 0.001514 497.82413 673.12897
752.9 0.001332 497.92307 761.78223
880.4 0.001134 498.02393 894.90619
1129.0 0.000886 498.12668 1082.05432
1377.9 0.000727 498.23135 1324.90295
1613.4 0.000619 498.33786 1610.37830
1946.7 0.000514 498.44617 1905.53479
2142.2 0.000466 498.55630 2158.76929
2241.5 0.000447 498.66818 2310.64355
2253.8 0.000443 498.78180 2313.87622
2023.5 0.000494 498.89713 2157.44580
1799.8 0.000556 499.01413 1878.91016
1558.7 0.000641 499.13278 1546.76929
1210.1 0.000826 499.25305 1227.80017
951.3 0.001054 499.37491 966.11951
793.5 0.001257 499.49832 778.08936
674.5 0.001479 499.62326 658.06927
585.9 0.001708 499.74969 589.14624
599.4 0.001666 499.87759 552.89917
526.6 0.001907 500.00696 534.88995
543.3 0.001842 500.13773 525.96057
521.7 0.001924 500.26987 521.18646
551.8 0.001811 500.40338 518.25299
508.4 0.001975 500.53824 516.18188
506.5 0.001975 500.67435 514.58057
496.6 0.002011 500.81177 511.29089
513.7 0.001941 500.95041 510.31097
509.8 0.001958 501.09027 509.50253
512.7 0.001958 501.23132 508.83234
522.1 0.001924 501.37350 508.27545
520.6 0.001924 501.51685 507.81247
487.2 0.002047 501.66129 507.42838
487.9 0.002047 501.80679 507.11157
481.7 0.002085 501.95334 506.85367
499.7 0.001993 502.10092 506.64978
526.1 0.001907 502.24948 506.49850
494.2 0.002029 502.39902 506.40305
525.4 0.001907 502.54950 506.37122
526.2 0.001907 502.70087 506.41501
508.1 0.001975 502.85312 506.54764
494.9 0.002029 503.00626 506.77768
530.4 0.001890 503.16019 507.08722
521.5 0.001924 503.31494 507.47256
508.1 0.001975 503.47046 507.86267
490.7 0.002029 503.62674 508.17807
510.7 0.001958 503.78372 508.33847
488.3 0.002047 503.94141 508.29544
488.1 0.002047 504.09979 508.06290
496.7 0.002011 504.25879 507.71646
467.2 0.002143 504.41843 507.35233
493.6 0.002029 504.57864 507.04742
478.9 0.002085 504.73944 505.20532
484.9 0.002066 504.90076 505.17801
501.6 0.001993 505.06262 505.23450
482.0 0.002066 505.22495 505.35300
511.0 0.001958 505.38776 505.62701
470.6 0.002124 505.55103 505.83362
516.0 0.001941 505.71469 506.07693
524.0 0.001907 505.87875 506.35849
515.3 0.001941 506.04318 506.67587
534.0 0.001874 506.20795 507.01691
532.2 0.001874 506.37305 507.35663
495.3 0.002011 506.53845 507.66031
477.7 0.002085 506.70410 507.89240
491.3 0.002029 506.87003 508.03131
512.1 0.001958 507.03616 508.08374
524.5 0.001907 507.20248 508.08365
504.9 0.001975 507.36902 508.07419
515.7 0.001941 507.53568 508.08963
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645.0 0.001550 497.81131 656.67194
