#------------------------------------------------------------------------------
#$Date: 2023-12-12 23:40:08 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241829.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_7241829
loop_
_publ_author_name
'Guńka, Piotr A.'
'Hanfland, Michael'
'Chen, Yu-Sheng'
'Zachara, Janusz'
_publ_section_title
;
 High-pressure and low-temperature structural study of claudetite I, a
 monoclinic layered As2O3 polymorph
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              638
_journal_page_last               644
_journal_paper_doi               10.1039/D0CE01401J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_chemical_name_common            'claudetite I'
_chemical_name_systematic        'arsenic(III) oxide'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2020-10-21T11:22
_audit_creation_method           'created in GSAS-II'
_audit_update_record
;
2020-10-22 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.581(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9826(8)
_cell_length_b                   12.26098(24)
_cell_length_c                   4.3436(5)
_cell_measurement_pressure       5.93e6(5)
_cell_measurement_temperature    293
_cell_volume                     264.51(5)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         5.93e6(5)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar555 flat panel'
_diffrn_detector_type            'Mar555 flat panel'
_diffrn_measurement_device_type  'ESRF ID09A beamline'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41421
_diffrn_source                   'ESRF ID09A'
_diffrn_source_type              synchrotron
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.9679
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:22|clau1_010rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T11:22
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    715.9(23), 362(10), 1.3(5)e2, -3.4(8)e2, 1.17(23)e3, 2.54(17)e3, 
    -1.671(31)e4, -9.39(4)e3, 5.893(14)e4, 1.588(15)e4, -9.366(27)e4, 
    -1.258(12)e4, 7.066(31)e4, 3.81(16)e3, -2.06(3)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.02(3); 0:0:C(4,4) = 0.78(4); 
    0:0:C(6,-2) = 0.12(4); 0:0:C(2,-2) = 0.351(22); 0:0:C(4,-4) = 0.220(31); 
    0:0:C(2,2) = 0.696(23); 0:0:C(4,0) = 0.405(31); 0:0:C(6,-6) = -0.41(4); 
    0:0:C(6,4) = 0.36(4); 0:0:C(4,2) = -0.089(29); 0:0:C(6,2) = 0.11(3); 
    0:0:C(6,-4) = 0.01(3); 0:0:C(6,0) = 0.14(4); 0:0:C(2,0) = 0.984(25); 
    0:0:C(4,-2) = -0.132(27); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    4.3(8)e2, -89(15), 5.8(7), 0.58(15), 33(4), 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.02270
_pd_proc_ls_prof_wR_expected     0.03457
_pd_proc_ls_prof_wR_factor       0.03979
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.27540
_refine_ls_shift/su_max          0.0013
_refine_ls_wR_factor_obs         0.04000
_reflns_d_resolution_high        1.148
_reflns_d_resolution_low         6.130
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             182
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_010rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        264.515(21)
_cod_database_code               7241829
_refine_ls_r_f_factor            0.11724
_gsas_proc_ls_prof_r_b_factor    0.05436
_gsas_proc_ls_prof_wr_b_factor   0.08590
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
As1 As 0.2638(16) 0.09274(29) 0.0516(10) 1.000 Uiso 0.0044(14) 4
As2 As 0.3362(12) 0.3536(3) 0.0198(11) 1.000 Uiso 0.0044 4
O3 O 0.433(5) 0.2180(8) 0.128(7) 1.000 Uiso 0.0044 4
O4 O 0.641(4) 0.4155(18) 0.1596(30) 1.000 Uiso 0.0044 4
O5 O -0.054(4) 0.1268(25) 0.154(4) 1.000 Uiso 0.0044 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
As 8 16.6723 6.0701 3.4313 4.2779 2.6345 0.2647 12.9479 47.7972 2.531 0.658
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.283 0.775
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 12 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.002 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
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
O3 As1 O4 110.6(13) 1_555 1_555 4_454 yes
O3 As1 O5 100.1(13) 1_555 1_555 1_555 yes
O4 As1 O5 90.5(9) 4_454 1_555 1_555 yes
O3 As2 O4 95.9(10) 1_555 1_555 1_555 yes
O3 As2 O5 105.7(17) 1_555 1_555 4_554 yes
O4 As2 O5 86.0(8) 1_555 1_555 4_554 yes
As1 O3 As2 130.2(10) 1_555 1_555 1_555 yes
As1 O4 As2 122.0(10) 4_555 1_555 1_555 yes
As1 O5 As2 129.0(12) 1_555 1_555 4_455 yes
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
As1 O3 1.771(11) 1_555 1_555 yes
As1 O4 1.765(10) 1_555 4_454 yes
As1 O5 1.730(11) 1_555 1_555 yes
As2 O3 1.783(10) 1_555 1_555 yes
As2 O4 1.763(11) 1_555 1_555 yes
As2 O5 1.738(10) 1_555 4_554 yes
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
0.00440 110.75584 0 0 0
0.01320 110.32315 0 0 0
0.02201 109.88393 0 0 0
0.03081 107.51666 0 0 0
0.03961 105.81811 0 0 0
0.04841 106.01559 0 0 0
0.05721 107.47549 0 0 0
0.06602 109.3335 0 0 0
0.07482 109.3471 0 0 0
0.08362 109.30418 0 0 0
0.09242 108.0928 0 0 0
0.10122 107.31122 0 0 0
0.11003 106.80559 0 0 0
0.11883 105.72868 0 0 0
0.12763 105.26582 0 0 0
0.13643 105.11524 0 0 0
0.14523 104.19435 0 0 0
0.15404 104.95631 0 0 0
0.16284 104.98563 0 0 0
0.17164 107.91893 0 0 0
0.18044 107.08419 0 0 0
0.18925 105.63608 0 0 0
0.19805 102.87541 0 0 0
0.20685 104.13964 0 0 0
0.21565 106.59881 0 0 0
0.22445 106.19571 0 0 0
0.23326 104.01379 0 0 0
0.24206 102.70795 0 0 0
0.25086 104.79604 0 0 0
0.25966 107.04382 0 0 0
0.26846 108.61835 0 0 0
0.27727 108.32475 0 0 0
0.28607 107.32107 0 0 0
0.29487 107.31123 0 0 0
0.30367 107.41403 0 0 0
0.31248 107.12898 0 0 0
0.32128 107.74784 0 0 0
0.33008 108.92906 0 0 0
0.33888 109.91171 0 0 0
0.34768 110.05775 0 0 0
0.35649 110.14246 0 0 0
0.36529 110.49467 0 0 0
0.37409 112.42619 0 0 0
0.38289 112.32404 0 0 0
0.39169 111.65748 0 0 0
0.40050 112.0725 0 0 0
0.40930 112.6371 0 0 0
0.41810 112.34454 0 0 0
0.42690 111.35736 0 0 0
0.43570 110.02982 0 0 0
0.44451 108.79756 0 0 0
0.45331 108.99625 0 0 0
0.46211 109.66488 0 0 0
0.47091 109.52814 0 0 0
0.47972 109.56171 0 0 0
0.48852 108.81589 0 0 0
0.49732 108.6708 0 0 0
0.50612 108.55972 0 0 0
0.51492 109.45374 0 0 0
0.52373 109.04382 0 0 0
0.53253 107.86065 0 0 0
0.54133 108.25037 0 0 0
0.55013 109.18684 0 0 0
0.55893 109.37835 0 0 0
0.56774 108.21503 0 0 0
0.57654 108.813 0 0 0
0.58534 108.98121 0 0 0
0.59414 108.51373 0 0 0
0.60295 108.27293 0 0 0
0.61175 107.74726 0 0 0
0.62055 107.71539 0 0 0
0.62935 107.74386 0 0 0
0.63815 108.80279 0 0 0
0.64696 109.04639 0 0 0
0.65576 109.06817 0 0 0
0.66456 108.82885 0 0 0
0.67336 108.53963 0 0 0
0.68216 108.4696 0 0 0
0.69097 108.99617 0 0 0
0.69977 109.4323 0 0 0
0.70857 109.58044 0 0 0
0.71737 109.80797 0 0 0
0.72617 109.88168 0 0 0
0.73498 109.9529 0 0 0
0.74378 109.64891 0 0 0
0.75258 109.57871 0 0 0
0.76138 109.4927 0 0 0
0.77019 108.6642 0 0 0
0.77899 108.82017 0 0 0
0.78779 108.88211 0 0 0
0.79659 109.37405 0 0 0
0.80539 110.54654 0 0 0
0.81420 111.0512 0 0 0
0.82300 111.21957 0 0 0
0.83180 111.56834 0 0 0
0.84060 112.70991 0 0 0
0.84940 113.05238 0 0 0
0.85821 114.63634 0 0 0
0.86701 115.8379 0 0 0
0.87581 115.51273 0 0 0
0.88461 115.43925 0 0 0
0.89342 116.49252 0 0 0
0.90222 118.47474 0 0 0
0.91102 119.20838 0 0 0
0.91982 118.98859 0 0 0
0.92862 120.17892 0 0 0
0.93743 121.6433 0 0 0
0.94623 124.69553 0 0 0
0.95503 127.6048 0 0 0
0.96383 129.53479 0 0 0
0.97263 128.88806 0 0 0
0.98144 130.45572 0 0 0
0.99024 133.51543 0 0 0
0.99904 137.22398 0 0 0
1.00784 140.16061 0 0 0
1.01664 144.2392 0 0 0
1.02545 149.55133 0 0 0
1.03425 158.61876 0 0 0
1.04305 167.97261 0 0 0
1.05185 174.74931 0 0 0
1.06066 178.24411 0 0 0
1.06946 186.6673 0 0 0
1.07826 191.80449 0 0 0
1.08706 197.37927 0 0 0
1.09586 201.40523 0 0 0
1.10467 206.85716 0 0 0
1.11347 212.21915 0 0 0
1.12227 217.44592 0 0 0
1.13107 223.70911 0 0 0
1.13987 229.55862 0 0 0
1.14868 233.44565 0 0 0
1.15748 236.267 0 0 0
1.16628 238.97989 0 0 0
1.17508 241.5791 0 0 0
1.18389 244.14607 0 0 0
1.19269 246.09244 0 0 0
1.20149 247.80624 0 0 0
1.21029 249.82553 0 0 0
1.21909 253.07376 0 0 0
1.22790 254.70404 0 0 0
1.23670 257.19073 0 0 0
1.24550 258.5972 0 0 0
1.25430 261.32089 0 0 0
1.26310 263.48654 0 0 0
1.27191 265.89835 0 0 0
1.28071 267.25272 0 0 0
1.28951 268.56461 0 0 0
1.29831 269.48492 0 0 0
1.30711 270.96948 0 0 0
1.31592 273.02335 0 0 0
1.32472 275.95938 0 0 0
1.33352 278.41092 0 0 0
1.34232 279.08298 0 0 0
1.35113 279.92328 0 0 0
1.35993 282.03659 0 0 0
1.36873 283.7482 0 0 0
1.37753 283.50079 0 0 0
1.38633 283.84702 0 0 0
1.39514 285.58615 0 0 0
1.40394 288.04929 0 0 0
1.41274 290.63779 0 0 0
1.42154 292.01126 0 0 0
1.43034 291.69397 0 0 0
1.43915 292.48898 0 0 0
1.44795 294.04529 0 0 0
1.45675 295.19455 0 0 0
1.46555 296.04819 0 0 0
1.47436 297.97461 0 0 0
1.48316 299.06656 0 0 0
1.49196 299.62421 0 0 0
1.50076 300.47226 0 0 0
1.50956 301.64282 0 0 0
1.51837 302.38321 0 0 0
1.52717 302.85046 0 0 0
1.53597 303.4032 0 0 0
1.54477 304.08926 0 0 0
1.55357 305.38019 0 0 0
1.56238 307.56888 0 0 0
1.57118 309.07635 0 0 0
1.57998 310.25787 0 0 0
1.58878 310.53961 0 0 0
1.59758 310.40408 0 0 0
1.60639 309.92868 0 0 0
1.61519 310.81647 0 0 0
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1.63279 315.03036 0 0 0
1.64160 315.61392 0 0 0
1.65040 315.03333 0 0 0
1.65920 316.00833 0 0 0
1.66800 316.42291 0 0 0
1.67680 317.89969 0 0 0
1.68561 318.39822 0 0 0
1.69441 319.16068 0 0 0
1.70321 319.47379 0 0 0
1.71201 321.12711 0 0 0
1.72081 321.50485 0 0 0
1.72962 321.83713 0 0 0
1.73842 321.93869 0 0 0
1.74722 323.20245 0 0 0
1.75602 324.56039 0 0 0
1.76483 326.23398 0 0 0
1.77363 326.69315 0 0 0
1.78243 326.22021 0 0 0
1.79123 326.31274 0 0 0
1.80003 327.991 0 0 0
1.80884 328.22256 0 0 0
1.81764 328.7048 0 0 0
1.82644 328.83249 0 0 0
1.83524 329.30862 0 0 0
1.84404 330.38025 0 0 0
1.85285 331.41333 0 0 0
1.86165 332.32565 0 0 0
1.87045 333.30609 0 0 0
1.87925 335.42612 0 0 0
1.88805 336.63467 0 0 0
1.89686 337.0098 0 0 0
1.90566 337.65482 0 0 0
1.91446 338.18701 0 0 0
1.92326 338.47183 0 0 0
1.93207 339.04288 0 0 0
1.94087 339.98233 0 0 0
1.94967 340.62659 0 0 0
1.95847 340.50851 0 0 0
1.96727 340.61267 0 0 0
1.97608 342.13654 0 0 0
1.98488 342.48291 0 0 0
1.99368 342.98752 0 0 0
2.00248 342.74557 0 0 0
2.01128 343.42496 0 0 0
2.02009 344.34671 0 0 0
2.02889 345.01633 0 0 0
2.03769 345.35922 0 0 0
2.04649 346.57864 0 0 0
2.05530 347.65079 0 0 0
2.06410 348.54755 0 0 0
2.07290 349.08563 0 0 0
2.08170 348.91046 0 0 0
2.09050 349.20395 0 0 0
2.09931 350.17383 0 0 0
2.10811 352.16541 0 0 0
2.11691 352.83826 0 0 0
2.12571 351.83801 0 0 0
2.13451 351.46021 0 0 0
2.14332 352.7088 0 0 0
2.15212 353.85852 0 0 0
2.16092 354.92825 0 0 0
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2.17852 355.52054 0 0 0
2.18733 355.93631 0 0 0
2.19613 356.496 0 0 0
2.20493 356.88608 0 0 0
2.21373 356.8887 0 0 0
2.22254 357.5871 0 0 0
2.23134 357.64706 0 0 0
2.24014 358.03302 0 0 0
2.24894 359.17267 0 0 0
2.25774 360.11029 0 0 0
2.26655 360.51056 0 0 0
2.27535 361.27399 0 0 0
2.28415 362.05914 0 0 0
2.29295 362.13449 0 0 0
2.30175 362.01767 0 0 0
2.31056 362.53317 0 0 0
2.31936 363.77908 0 0 0
2.32816 364.87384 0 0 0
2.33696 364.45203 0 0 0
2.34576 364.63861 0 0 0
2.35457 365.14557 0 0 0
2.36337 365.06735 0 0 0
2.37217 365.40747 0 0 0
2.38097 366.44281 0 0 0
2.38978 366.41934 0 0 0
2.39858 367.2616 0 0 0
2.40738 367.61365 0 0 0
2.41618 368.10019 0 0 0
2.42498 368.91086 0 0 0
2.43379 369.16342 0 0 0
2.44259 369.89212 0 0 0
2.45139 370.40613 0 0 0
2.46019 370.991 0 0 0
2.46899 371.47464 0 0 0
2.47780 371.59756 0 0 0
2.48660 371.59445 0 0 0
2.49540 371.93173 0 0 0
2.50420 373.36069 0 0 0
2.51301 373.36581 0 0 0
2.52181 373.23825 0 0 0
2.53061 373.46002 0 0 0
2.53941 374.32434 0 0 0
2.54821 374.81125 0 0 0
2.55702 374.95822 0 0 0
2.56582 374.90073 0 0 0
2.57462 375.15601 0 0 0
2.58342 375.43356 0 0 0
2.59222 375.73462 0 0 0
2.60103 376.39999 0 0 0
2.60983 377.21326 0 0 0
2.61863 377.81 0 0 0
2.62743 378.08163 0 0 0
2.63624 378.14938 0 0 0
2.64504 378.89777 0 0 0
2.65384 378.91599 0 0 0
2.66264 379.18719 0 0 0
2.67144 380.13974 0 0 0
2.68025 381.11929 0 0 0
2.68905 381.16275 0 0 0
2.69785 380.80701 375.456759 375.438232 0.002626002
2.70665 380.71506 376.464373 376.44571 0.002626636
2.71545 380.94968 377.432709 377.413908 0.002625019
2.72426 381.94226 378.363095 378.344155 0.002618197
2.73306 382.98773 379.256931 379.237851 0.00261105
2.74186 383.83469 380.115488 380.096266 0.002605288
2.75066 383.96173 380.940037 380.920671 0.002604426
2.75946 384.17694 381.731788 381.712277 0.002602967
2.76827 384.69791 382.492002 382.472344 0.002599442
2.77707 385.07642 383.221824 383.202018 0.002596887
2.78587 385.09702 383.922392 383.902435 0.002596748
2.79467 384.60529 384.59482 384.574711 0.002600068
2.80348 384.42163 385.240208 385.219945 0.00260131
2.81228 384.78445 385.85961 385.839191 0.002598858
2.82108 385.64038 386.454045 386.433469 0.002593089
2.82988 385.88196 387.024495 387.003759 0.002591466
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