#------------------------------------------------------------------------------
#$Date: 2021-04-26 21:28:36 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300457
loop_
_publ_author_name
'Nogueira, I. C.'
'Cavalcante, L. S.'
'Pereira, P. F. S.'
'de Jesus, M. M.'
'Rivas Mercury, J. M.'
'Batista, N. C.'
'Li, M. Siu'
'Longo, E.'
_publ_section_title
;
 Rietveld refinement, morphology and optical properties of
 (Ba~1{-~x}Srₓ)MoO₄ crystals
;
_journal_coeditor_code           aj5215
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1434
_journal_page_last               1446
_journal_paper_doi               10.1107/S0021889813020335
_journal_volume                  46
_journal_year                    2013
_chemical_compound_source        Scheelite
_chemical_formula_analytical     'Ba0.41 Sr0.59 Mo O4'
_chemical_formula_moiety         'Ba0.41 Sr0.59 O4 Mo1'
_chemical_formula_structural     'Ba0.41 Sr0.59 (MoO4)'
_chemical_formula_sum            'Ba0.41 Mo O4 Sr0.59'
_chemical_formula_weight         267.86
_chemical_melting_point          1761
_chemical_name_common            'Barium strontium molybdate'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2012-10-01T00:00
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-10-01T00:00  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.50729(9)
_cell_length_b                   5.50729
_cell_length_c                   12.4789(4)
_cell_measurement_temperature    298
_cell_volume                     378.488(14)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_computing_structure_solution    xx
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  Jade
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  0.98579
_exptl_absorpt_correction_T_min  0.63469
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.68532E-01    0.90624E-01
Correction is refined.
;
_exptl_crystal_density_diffrn    4.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name
'from C:/BSMO_dip_cp/Ba0.50_dip_cp/BaMoO4.cif'
_pd_prep_cool_rate               1
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2012-10-01T00:00:51
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 11 terms.
 Shifted Chebyshev function of 1st kind
      1:    138.847     2:   -41.3540     3:    48.4253     4:   -23.0435    
      5:    26.7642     6:   -6.69454     7:    11.7230     8:   -6.70952    
      9:    5.36933    10:   -7.97504    11:    9.20943    
;
_pd_proc_ls_peak_cutoff          0.00030
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  17 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.
 Peak tails are ignored  where the intensity is below 0.0003 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0485
_refine_ls_R_Fsqd_factor         0.03355
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_gt          0.0835
_reflns_d_resolution_high        0.946
_reflns_d_resolution_low         5.038
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_total             238
_cod_data_source_file            aj5215sup3.cif
_cod_data_source_block           BA050_DIP_CP_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (40
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (64
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Removed the _chemical_name_systematic data item since
 it had an incorrect value 'xx'.

 Antanas Vaitkus,
 2021-04-26
;
_cod_original_cell_volume        378.486(14)
_cod_original_sg_symbol_Hall     -I4ad
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2300457
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+3/4,+x+1/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+3/4,-x+3/4,+z+3/4
-1 -x,-y,-z
-2 +y+1/4,-x+3/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+1/4,+x+1/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+1/4,+x+3/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+1/4,-x+1/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+3/4,-x+1/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+3/4,+x+3/4,-z+3/4
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
Ba Ba1 0.0 0.25 0.625 0.40845 Uiso 0.01691 4
Mo Mo1 0.0 0.25 0.125 1.0 Uiso 0.02176 4
O O1 0.22856 0.12659 0.05165 1.0 Uiso 0.0271 16
Sr Sr1 0.0 0.25 0.625 0.59155 Uiso 0.01484 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ba 1.634 0.000 0.000 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77363
51.7460 3.02902 International_Tables_Vol_C
Mo 4.0 0.000 0.000 17.8871 1.03649 11.1750 8.48061 6.57891 0.05888 0.0000
0.0000 0.34494 International_Tables_Vol_C
O 16.0 0.000 0.000 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094
0.31291 0.22789 International_Tables_Vol_C
Sr 2.366 0.000 0.000 18.0874 1.49070 8.13730 12.6963 2.56540 24.5651 -34.193
-0.0138 41.4025 International_Tables_Vol_C
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540500 1.000 'Cu K\a' 1
1.544300 0.500 'Cu K\a' 2
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_3
_geom_angle_publ_flag
Ba1 Ba1 Ba1 82.8670(22) 2_455 2_555 n
Ba1 Ba1 Ba1 124.2002(13) 2_455 4_444 n
Ba1 Ba1 Ba1 124.2002(13) 2_455 4_454 n
Ba1 Ba1 O1 128.09720(20) 2_455 3_555 n
Ba1 Ba1 O1 40.1056(10) 2_455 4_455 n
Ba1 Ba1 O1 104.6387(15) 2_455 -2_555 n
Ba1 Ba1 O1 103.9671(21) 2_455 -3_445 n
Ba1 Ba1 O1 83.5922(13) 2_455 101_455 n
Ba1 Ba1 O1 64.0477(17) 2_455 102_334 n
Ba1 Ba1 O1 163.9699(4) 2_455 -101_444 n
Ba1 Ba1 O1 40.7015 2_455 -104_445 n
Ba1 Ba1 Sr1 0.0 2_455 2_455 n
Ba1 Ba1 Sr1 82.8670(22) 2_455 2_555 n
Ba1 Ba1 Sr1 124.2002(13) 2_455 4_444 n
Ba1 Ba1 Sr1 124.2002(13) 2_455 4_454 n
O1 Ba1 O1 145.26199(30) 3_555 4_455 n
O1 Ba1 O1 96.5232(4) 3_555 -2_555 n
O1 Ba1 O1 140.6051(14) 3_555 101_455 n
O1 Ba1 O1 96.5232(4) 3_555 -104_445 n
O1 Ba1 O1 67.6143(6) 4_455 -2_555 n
O1 Ba1 O1 80.8071(9) 4_455 -104_445 n
O1 Ba1 O1 96.5232(4) -2_555 101_455 n
O1 Ba1 O1 140.6051(14) -2_555 -104_445 n
O1 Ba1 O1 96.5232(4) 101_455 -104_445 n
O1 Ba1 Sr1 128.09720(20) 3_555 2_455 n
O1 Ba1 Sr1 83.5922(13) 3_555 2_555 n
O1 Ba1 Sr1 163.9699(4) -3_656 2_555 n
Ba1 Sr1 O1 128.09720(20) 4_454 -104_445 n
Ba1 Sr1 Sr1 124.2002(13) 4_454 2_455 n
Ba1 Sr1 Sr1 124.2002(13) 4_454 2_555 n
Ba1 Sr1 Sr1 82.8670(22) 4_454 4_444 n
Ba1 Sr1 Sr1 0.0 4_454 4_454 n
Ba1 Sr1 O1 103.9671(21) 4_454 4_455 n
Ba1 Sr1 O1 83.5922(13) 4_454 -2_555 n
Ba1 Sr1 O1 40.7015 4_454 101_455 n
O1 Sr1 Sr1 163.9699(4) -3_656 2_555 n
O1 Sr1 O1 145.26199(30) 3_555 4_455 n
O1 Sr1 O1 96.5232(4) 3_555 -2_555 n
O1 Sr1 O1 140.6051(14) 3_555 101_455 n
O1 Sr1 O1 96.5232(4) 3_555 -104_445 n
O1 Sr1 O1 67.6143(6) 4_455 -2_555 n
O1 Sr1 O1 80.8071(9) 4_455 -104_445 n
O1 Sr1 O1 96.5232(4) -2_555 101_455 n
O1 Sr1 O1 140.6051(14) -2_555 -104_445 n
O1 Sr1 O1 96.5232(4) 101_455 -104_445 n
O1 Sr1 Sr1 64.0477(17) 102_545 2_455 n
O1 Sr1 Sr1 40.1056(10) 102_545 2_555 n
O1 Sr1 Sr1 103.9671(21) 102_545 4_444 n
O1 Sr1 Sr1 163.9699(4) 102_545 4_454 n
O1 Sr1 O1 145.26199(30) -101_444 -104_445 n
O1 Sr1 Sr1 163.9699(4) -101_655 2_455 n
O1 Sr1 Sr1 103.9671(21) -101_655 2_555 n
O1 Sr1 Sr1 64.0477(17) -101_655 4_444 n
O1 Sr1 Sr1 40.1056(10) -101_655 4_454 n
O1 Sr1 Sr1 40.7015 -104_656 2_455 n
O1 Sr1 Sr1 104.6387(15) -104_656 2_555 n
O1 Sr1 Sr1 83.5922(13) -104_656 4_444 n
O1 Sr1 Sr1 128.09720(20) -104_656 4_454 n
Sr1 Sr1 Sr1 82.8670(22) 2_455 2_555 n
Sr1 Sr1 Sr1 124.2002(13) 2_455 4_444 n
Sr1 Sr1 Sr1 124.2002(13) 2_455 4_454 n
Sr1 Sr1 Sr1 124.2002(13) 2_555 4_444 n
Sr1 Sr1 Sr1 124.2002(13) 2_555 4_454 n
Sr1 Sr1 Sr1 82.8670(22) 4_444 4_454 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Ba1 4.16115(9) 2_455 n
Ba1 Ba1 4.16115(9) 2_555 n
Ba1 Ba1 4.16115(9) 4_444 n
Ba1 Ba1 4.16115(9) 4_454 n
Ba1 Mo1 3.89424(6) 3_455 n
Ba1 Mo1 3.89424(6) 3_465 n
Ba1 Mo1 3.89424(6) 3_555 n
Ba1 Mo1 3.89424(6) 3_565 n
Ba1 O1 2.71548(4) 3_555 n
Ba1 O1 2.74887(6) 4_455 n
Ba1 O1 2.71548(4) -2_555 n
Ba1 O1 2.74887(6) -3_455 n
Ba1 O1 2.71548(4) 101_455 n
Ba1 O1 2.74887(6) 102_545 n
Ba1 O1 2.74887(6) -101_444 n
Ba1 O1 2.71548(4) -104_334 n
Ba1 Sr1 4.16115(9) 2_555 n
Mo1 Ba1 3.89424(6) 3_554 n
Mo1 O1 1.698250(30) 1_555 n
Mo1 O1 1.698250(30) -4_555 n
Mo1 O1 1.698250(30) 103_555 n
Mo1 Sr1 3.89424(6) 3_454 n
O1 Ba1 2.74887(6) 2_554 n
O1 Ba1 2.71548(4) 3_554 n
O1 Mo1 1.698250(30) 1_555 n
O1 Sr1 2.74887(6) 2_554 n
O1 Sr1 2.71548(4) 3_554 n
Sr1 Ba1 4.16115(9) 4_444 n
Sr1 O1 2.71548(4) 3_555 n
Sr1 O1 2.74887(6) 4_455 n
Sr1 O1 2.71548(4) -2_555 n
Sr1 O1 2.74887(6) -3_455 n
Sr1 O1 2.71548(4) 101_455 n
Sr1 O1 2.74887(6) 102_545 n
Sr1 O1 2.74887(6) -101_444 n
Sr1 O1 2.71548(4) -104_334 n
Sr1 Sr1 4.16115(9) 2_455 n
Sr1 Sr1 4.16115(9) 2_555 n
Sr1 Sr1 4.16115(9) 4_444 n
Sr1 Sr1 4.16115(9) 4_454 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
327.0 0.003058 326.11490 326.11655
297.0 0.003367 324.64035 324.64197
306.0 0.003268 323.17688 323.17844
284.0 0.00352 321.72427 321.72583
323.0 0.003096 320.28259 320.28412
307.0 0.003257 318.85181 318.85318
297.0 0.003367 317.43176 317.43314
293.0 0.003413 316.02228 316.02365
277.0 0.00361 314.62354 314.62485
284.0 0.00352 313.23538 313.23663
294.0 0.003401 311.85773 311.85892
299.0 0.003344 310.49045 310.49155
310.0 0.003226 309.13361 309.13474
301.0 0.003322 307.78702 307.78809
275.0 0.00364 306.45074 306.45178
294.0 0.003401 305.12463 305.12561
312.0 0.003205 303.80872 303.80960
287.0 0.003484 302.50275 302.50366
316.0 0.003165 301.20688 301.20776
278.0 0.00360 299.92096 299.92175
292.0 0.003425 298.64487 298.64572
279.0 0.00358 297.37866 297.37939
270.0 0.00370 296.12219 296.12292
287.0 0.003484 294.87546 294.87610
306.0 0.003268 293.63837 293.63895
242.0 0.00413 292.41080 292.41138
271.0 0.00369 291.19281 291.19333
293.0 0.003413 289.98428 289.98483
289.0 0.003460 288.78519 288.78564
278.0 0.00360 287.59546 287.59592
238.0 0.00420 286.41498 286.41544
289.0 0.003460 285.24384 285.24411
291.0 0.003436 284.08182 284.08209
284.0 0.00352 282.92889 282.92920
270.0 0.00370 281.78503 281.78528
259.0 0.00386 280.65027 280.65045
260.0 0.00385 279.52435 279.52457
256.0 0.00391 278.40744 278.40765
289.0 0.003460 277.29932 277.29944
271.0 0.00369 276.19998 276.20010
258.0 0.00388 275.10944 275.10941
255.0 0.00392 274.02756 274.02762
274.0 0.00365 272.95422 272.95416
258.0 0.00388 271.88956 271.88950
250.0 0.00400 270.83334 270.83328
285.0 0.00351 269.78561 269.78555
260.0 0.00385 268.74628 268.74619
277.0 0.00361 267.71530 267.71518
259.0 0.00386 266.69257 266.69244
244.0 0.00410 265.67825 265.67804
230.0 0.00435 264.67200 264.67175
254.0 0.00394 263.67392 263.67368
263.0 0.00380 262.68402 262.68375
243.0 0.00412 261.70203 261.70172
261.0 0.00383 260.72812 260.72775
267.0 0.00375 259.76205 259.76166
267.0 0.00375 258.80396 258.80365
267.0 0.00375 257.85367 257.85324
263.0 0.00380 256.91122 256.91080
262.0 0.00382 255.97644 255.97592
271.0 0.00369 255.04935 255.04892
268.0 0.00373 254.12990 254.12939
236.0 0.00424 253.21808 253.21753
272.0 0.00368 252.31381 252.31323
244.0 0.00410 251.41693 251.41637
260.0 0.00385 250.52748 250.52692
281.0 0.00356 249.64557 249.64490
232.0 0.00431 248.77089 248.77017
205.0 0.00488 247.90352 247.90285
220.0 0.00455 247.04338 247.04263
261.0 0.00383 246.19044 246.18971
252.0 0.00397 245.34467 245.34392
256.0 0.00391 244.50603 244.50523
229.0 0.00437 243.67438 243.67352
245.0 0.00408 242.84972 242.84892
222.0 0.00450 242.03206 242.03127
237.0 0.00422 241.22128 241.22044
244.0 0.00410 240.41742 240.41656
243.0 0.00412 239.62035 239.61949
254.0 0.00394 238.83009 238.82918
257.0 0.00389 238.04654 238.04564
281.0 0.00356 237.26968 237.26877
243.0 0.00412 236.49945 236.49850
239.0 0.00418 235.73581 235.73488
216.0 0.00463 234.97873 234.97777
225.0 0.00444 234.22818 234.22719
223.0 0.00448 233.48404 233.48302
248.0 0.00403 232.74638 232.74533
240.0 0.00417 232.01506 232.01401
273.0 0.00366 231.29007 231.28900
230.0 0.00435 230.57135 230.57028
231.0 0.00433 229.85889 229.85783
214.0 0.00467 229.15262 229.15154
269.0 0.00372 228.45255 228.45142
234.0 0.00427 227.75851 227.75739
214.0 0.00467 227.07065 227.06947
204.0 0.00490 226.38876 226.38759
220.0 0.00455 225.71286 225.71170
254.0 0.00394 225.04294 225.04175
243.0 0.00412 224.37894 224.37772
231.0 0.00433 223.72070 223.71950
223.0 0.00448 223.06837 223.06714
235.0 0.00426 222.42184 222.42055
239.0 0.00418 221.78096 221.77971
193.0 0.00518 221.14586 221.14461
230.0 0.00435 220.51640 220.51511
215.0 0.00465 219.89258 219.89128
238.0 0.00420 219.27431 219.27298
249.0 0.00402 218.66162 218.66028
235.0 0.00426 218.05434 218.05305
223.0 0.00448 217.45264 217.45131
231.0 0.00433 216.85629 216.85497
237.0 0.00422 216.26541 216.26401
226.0 0.00442 215.67978 215.67845
205.0 0.00488 215.09953 215.09814
224.0 0.00446 214.52451 214.52310
231.0 0.00433 213.95473 213.95332
205.0 0.00488 213.39012 213.38873
259.0 0.00386 212.83067 212.82928
206.0 0.00485 212.27643 212.27496
205.0 0.00488 211.72719 211.72574
201.0 0.00498 211.18298 211.18155
227.0 0.00441 210.64380 210.64236
251.0 0.00398 210.10960 210.10814
186.0 0.00538 209.58037 209.57889
223.0 0.00448 209.05598 209.05450
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206.0 0.00485 154.56168 191.03560
223.0 . . .
