#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241850.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_7241850
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             2020-10-21T11:54
_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                 94.607(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8178(6)
_cell_length_b                   11.97404(28)
_cell_length_c                   4.2306(5)
_cell_measurement_pressure       1.189e7(5)
_cell_measurement_temperature    293
_cell_volume                     243.27(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.189e7(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    5.4019
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:54|clau1_014rietveld||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           2020-10-21T11:54
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    721.3(18), 394(8), -7(3)e1, -8.3(6)e2, 4.09(16)e3, 6.84(11)e3, 
    -3.279(21)e4, -23018(26), 1.0125(10)e5, 3.540(10)e4, -1.5180(18)e5, 
    -2.558(8)e4, 1.1104(21)e5, 7.07(11)e3, -3.180(22)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.044(23); 0:0:C(4,4) = 0.701(24); 
    0:0:C(6,-2) = 0.011(28); 0:0:C(2,-2) = 0.067(14); 0:0:C(4,-4) = 0.220(22); 
    0:0:C(2,2) = 0.464(17); 0:0:C(4,0) = 0.158(20); 0:0:C(6,-6) = -0.566(30); 
    0:0:C(6,4) = 0.128(26); 0:0:C(4,2) = -0.059(20); 0:0:C(6,2) = 0.205(26); 
    0:0:C(6,-4) = -0.015(22); 0:0:C(6,0) = -0.008(30); 0:0:C(2,0) = 0.648(16); 
    0:0:C(4,-2) = -0.435(22); 
;
_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
    1.45(19)e3, -184(29), 9.5(14), 2.57(27), 20(7), 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        0.01717
_pd_proc_ls_prof_wR_expected     0.03496
_pd_proc_ls_prof_wR_factor       0.02801
_refine_ls_goodness_of_fit_all   0.812
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.06204
_refine_ls_shift/su_max          0.0044
_refine_ls_wR_factor_obs         0.02802
_reflns_d_resolution_high        1.109
_reflns_d_resolution_low         5.987
_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             187
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_014rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        243.266(15)
_cod_database_code               7241850
_refine_ls_r_f_factor            0.03853
_gsas_proc_ls_prof_r_b_factor    0.03094
_gsas_proc_ls_prof_wr_b_factor   0.05031
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 0.2798(7) 0.08807(24) 0.0634(9) 1.000 Uiso 0.0123(16) 4
As2 As 0.3303(7) 0.35646(28) 0.0264(9) 1.000 Uiso 0.0123 4
O3 O 0.4430(30) 0.2194(5) 0.127(5) 1.000 Uiso 0.0123 4
O4 O 0.6579(22) 0.4148(12) 0.1590(22) 1.000 Uiso 0.0123 4
O5 O -0.0550(26) 0.1355(18) 0.1410(25) 1.000 Uiso 0.0123 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 105.9(8) 1_555 1_555 4_454 yes
O3 As1 O5 95.0(10) 1_555 1_555 1_555 yes
O4 As1 O5 87.1(6) 4_454 1_555 1_555 yes
O3 As2 O4 92.4(6) 1_555 1_555 1_555 yes
O3 As2 O5 99.2(12) 1_555 1_555 4_554 yes
O4 As2 O5 86.2(6) 1_555 1_555 4_554 yes
As1 O3 As2 131.6(7) 1_555 1_555 1_555 yes
As1 O4 As2 121.1(7) 4_555 1_555 1_555 yes
As1 O5 As2 123.2(8) 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 1.769(7) 1_555 1_555 yes
As1 O4 1.764(7) 1_555 4_454 yes
As1 O5 1.765(7) 1_555 1_555 yes
As2 O3 1.770(7) 1_555 1_555 yes
As2 O4 1.775(7) 1_555 1_555 yes
As2 O5 1.766(7) 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 111.87098 0 0 0
0.01320 116.66986 0 0 0
0.02201 114.56439 0 0 0
0.03081 112.13896 0 0 0
0.03961 111.44142 0 0 0
0.04841 111.35483 0 0 0
0.05721 108.47466 0 0 0
0.06602 106.04519 0 0 0
0.07482 104.82948 0 0 0
0.08362 106.16733 0 0 0
0.09242 107.59122 0 0 0
0.10122 106.99286 0 0 0
0.11003 105.87341 0 0 0
0.11883 103.83606 0 0 0
0.12763 103.33967 0 0 0
0.13643 102.85935 0 0 0
0.14523 102.45564 0 0 0
0.15404 101.97506 0 0 0
0.16284 103.16091 0 0 0
0.17164 104.91061 0 0 0
0.18044 104.89017 0 0 0
0.18925 103.81295 0 0 0
0.19805 102.81161 0 0 0
0.20685 103.35072 0 0 0
0.21565 104.66132 0 0 0
0.22445 104.65447 0 0 0
0.23326 105.36191 0 0 0
0.24206 105.70939 0 0 0
0.25086 106.67249 0 0 0
0.25966 107.18578 0 0 0
0.26846 108.01212 0 0 0
0.27727 108.72563 0 0 0
0.28607 108.40271 0 0 0
0.29487 108.63259 0 0 0
0.30367 109.48369 0 0 0
0.31248 109.5028 0 0 0
0.32128 109.24786 0 0 0
0.33008 109.52557 0 0 0
0.33888 109.97566 0 0 0
0.34768 109.42908 0 0 0
0.35649 108.76833 0 0 0
0.36529 109.49303 0 0 0
0.37409 109.8292 0 0 0
0.38289 110.20181 0 0 0
0.39169 111.02167 0 0 0
0.40050 112.03673 0 0 0
0.40930 112.13624 0 0 0
0.41810 111.18603 0 0 0
0.42690 109.76706 0 0 0
0.43570 108.67653 0 0 0
0.44451 109.67363 0 0 0
0.45331 110.9325 0 0 0
0.46211 111.07751 0 0 0
0.47091 110.49733 0 0 0
0.47972 110.17077 0 0 0
0.48852 108.70759 0 0 0
0.49732 108.14973 0 0 0
0.50612 108.08011 0 0 0
0.51492 109.06481 0 0 0
0.52373 110.28184 0 0 0
0.53253 111.8593 0 0 0
0.54133 111.80779 0 0 0
0.55013 110.18079 0 0 0
0.55893 109.40421 0 0 0
0.56774 109.14165 0 0 0
0.57654 109.76501 0 0 0
0.58534 110.70769 0 0 0
0.59414 111.48348 0 0 0
0.60295 111.35191 0 0 0
0.61175 110.49459 0 0 0
0.62055 110.33662 0 0 0
0.62935 111.11268 0 0 0
0.63815 111.7558 0 0 0
0.64696 112.52962 0 0 0
0.65576 112.71288 0 0 0
0.66456 112.39536 0 0 0
0.67336 111.0897 0 0 0
0.68216 110.95892 0 0 0
0.69097 110.63573 0 0 0
0.69977 111.57742 0 0 0
0.70857 111.3097 0 0 0
0.71737 110.72488 0 0 0
0.72617 110.04904 0 0 0
0.73498 110.16362 0 0 0
0.74378 110.56274 0 0 0
0.75258 110.04193 0 0 0
0.76138 110.05976 0 0 0
0.77019 109.89749 0 0 0
0.77899 110.8939 0 0 0
0.78779 111.68108 0 0 0
0.79659 112.52087 0 0 0
0.80539 112.72587 0 0 0
0.81420 112.96619 0 0 0
0.82300 112.98714 0 0 0
0.83180 113.62091 0 0 0
0.84060 114.22439 0 0 0
0.84940 114.59743 0 0 0
0.85821 114.97523 0 0 0
0.86701 115.10072 0 0 0
0.87581 117.20192 0 0 0
0.88461 118.23132 0 0 0
0.89342 119.24085 0 0 0
0.90222 119.43372 0 0 0
0.91102 119.90825 0 0 0
0.91982 120.71088 0 0 0
0.92862 123.61411 0 0 0
0.93743 124.05938 0 0 0
0.94623 125.34869 0 0 0
0.95503 126.40012 0 0 0
0.96383 129.98935 0 0 0
0.97263 133.16748 0 0 0
0.98144 134.95276 0 0 0
0.99024 135.83333 0 0 0
0.99904 135.58958 0 0 0
1.00784 136.30058 0 0 0
1.01664 140.76622 0 0 0
1.02545 145.02017 0 0 0
1.03425 154.03752 0 0 0
1.04305 161.6214 0 0 0
1.05185 172.89902 0 0 0
1.06066 178.52528 0 0 0
1.06946 187.17651 0 0 0
1.07826 191.2518 0 0 0
1.08706 196.27051 0 0 0
1.09586 201.9653 0 0 0
1.10467 210.41475 0 0 0
1.11347 217.3535 0 0 0
1.12227 222.96523 0 0 0
1.13107 228.90994 0 0 0
1.13987 234.20018 0 0 0
1.14868 238.06728 0 0 0
1.15748 240.74597 0 0 0
1.16628 243.2211 0 0 0
1.17508 245.06425 0 0 0
1.18389 246.75674 0 0 0
1.19269 248.43835 0 0 0
1.20149 250.03358 0 0 0
1.21029 252.02373 0 0 0
1.21909 253.64247 0 0 0
1.22790 256.12698 0 0 0
1.23670 258.64197 0 0 0
1.24550 261.69443 0 0 0
1.25430 263.43671 0 0 0
1.26310 264.92966 0 0 0
1.27191 265.94266 0 0 0
1.28071 268.50052 0 0 0
1.28951 269.32974 0 0 0
1.29831 270.0383 0 0 0
1.30711 270.78693 0 0 0
1.31592 273.04947 0 0 0
1.32472 274.49341 0 0 0
1.33352 276.09567 0 0 0
1.34232 279.24316 0 0 0
1.35113 282.1752 0 0 0
1.35993 283.36447 0 0 0
1.36873 282.87686 0 0 0
1.37753 284.03644 0 0 0
1.38633 285.43033 0 0 0
1.39514 287.14926 0 0 0
1.40394 288.81778 0 0 0
1.41274 290.5676 0 0 0
1.42154 291.11029 0 0 0
1.43034 292.18164 0 0 0
1.43915 293.45013 0 0 0
1.44795 294.86292 0 0 0
1.45675 294.14059 0 0 0
1.46555 294.88855 0 0 0
1.47436 296.61603 0 0 0
1.48316 297.61371 0 0 0
1.49196 298.1553 0 0 0
1.50076 300.20547 0 0 0
1.50956 302.35593 0 0 0
1.51837 302.68652 0 0 0
1.52717 303.06781 0 0 0
1.53597 303.2608 0 0 0
1.54477 303.90591 0 0 0
1.55357 304.68936 0 0 0
1.56238 305.30618 0 0 0
1.57118 305.83505 0 0 0
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1.71201 319.68845 0 0 0
1.72081 319.76663 0 0 0
1.72962 319.22635 0 0 0
1.73842 319.1384 0 0 0
1.74722 319.99808 0 0 0
1.75602 321.38217 0 0 0
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1.78243 324.5231 0 0 0
1.79123 325.32965 0 0 0
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1.81764 327.27719 0 0 0
1.82644 327.67429 0 0 0
1.83524 328.23596 0 0 0
1.84404 329.43118 0 0 0
1.85285 329.82626 0 0 0
1.86165 330.39627 0 0 0
1.87045 331.79376 0 0 0
1.87925 332.94745 0 0 0
1.88805 332.81415 0 0 0
1.89686 332.75299 0 0 0
1.90566 333.29727 0 0 0
1.91446 334.07315 0 0 0
1.92326 334.68927 0 0 0
1.93207 334.71649 0 0 0
1.94087 335.26465 0 0 0
1.94967 336.13568 0 0 0
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1.96727 337.63922 0 0 0
1.97608 339.27582 0 0 0
1.98488 341.17676 0 0 0
1.99368 341.77997 0 0 0
2.00248 341.87152 0 0 0
2.01128 342.06339 0 0 0
2.02009 342.29282 0 0 0
2.02889 342.202 0 0 0
2.03769 343.13843 0 0 0
2.04649 343.37253 0 0 0
2.05530 343.83572 0 0 0
2.06410 344.90686 0 0 0
2.07290 345.73819 0 0 0
2.08170 346.2598 0 0 0
2.09050 346.76675 0 0 0
2.09931 347.50119 0 0 0
2.10811 348.15237 0 0 0
2.11691 348.87521 0 0 0
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2.22254 355.13855 0 0 0
2.23134 356.47916 0 0 0
2.24014 356.60641 0 0 0
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2.25774 355.61981 0 0 0
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2.33696 360.53244 0 0 0
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2.35457 361.56842 0 0 0
2.36337 362.53604 0 0 0
2.37217 362.83664 354.808962 354.766991 0.002756061
2.38097 363.7287 356.092094 356.047438 0.002749302
2.38978 363.00244 357.32336 357.27841 0.002754802
2.39858 363.05991 358.506766 358.46152 0.002754366
2.40738 363.68753 359.643931 359.598385 0.002749613
2.41618 364.68372 360.736398 360.690548 0.002742102
2.42498 364.82944 361.785779 361.739622 0.002741007
2.43379 365.2876 362.793538 362.747072 0.002737569
2.44259 365.88739 363.761129 363.714349 0.002733081
2.45139 366.2312 364.69 364.642902 0.002730516
2.46019 366.25235 365.5815 365.534083 0.002730358
2.46899 365.64642 366.437048 366.389306 0.002734883
2.47780 365.60028 367.257931 367.209861 0.002735228
2.48660 366.46313 368.045437 367.997036 0.002728787
2.49540 367.34766 368.800794 368.752057 0.002722217
2.50420 368.58368 369.525274 369.476198 0.002713088
2.51301 369.23184 370.220038 370.170619 0.002708325
2.52181 369.70474 370.886237 370.83647 0.002704861
2.53061 370.13736 371.524995 371.474877 0.0027017
2.53941 370.21631 372.137425 372.086951 0.002701124
2.54821 370.47864 372.724589 372.673755 0.002699211
2.55702 370.85892 373.287518 373.23632 0.002696443
2.56582 372.49353 373.827202 373.775636 0.00268461
2.57462 372.83813 374.344657 374.292718 0.002682129
2.58342 372.95511 374.840818 374.788501 0.002681288
2.59222 372.74783 375.316609 375.26391 0.002682779
2.60103 372.97357 375.772925 375.719839 0.002681155
2.60983 373.25491 376.21064 376.157163 0.002679134
2.61863 374.0148 376.630613 376.576739 0.002673691
2.62743 374.16663 377.033665 376.979389 0.002672606
2.63624 374.59424 377.420592 377.365909 0.002669555
2.64504 374.82126 377.792156 377.737061 0.002667938
2.65384 375.19812 378.149135 378.093623 0.002665259
2.66264 375.40701 378.492245 378.43631 0.002663776
2.67144 374.7662 378.822193 378.76583 0.00266833
2.68025 374.42517 379.139654 379.082857 0.002670761
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