#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241826.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_7241826
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             2020-10-21T10:46
_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                 94.591(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1081(5)
_cell_length_b                   12.49492(17)
_cell_length_c                   4.4239(3)
_cell_measurement_pressure       3.1e6(5)
_cell_measurement_temperature    293
_cell_volume                     281.45(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         3.1e6(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    4.6690
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:46|clau1_007rietveld||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           2020-10-21T10:46
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 20 terms:
    708.9(14), 363(8), -498(24), -7.4(8)e2, 1.330(10)e4, 7.73(21)e3, 
    -1.1803(8)e5, -4.871(7)e4, 5.0237(9)e5, 2.0683(20)e5, -1.20054(3)e6, 
    -5.7063(9)e5, 1.70272(8)e6, 9.7236(12)e5, -1.42458(11)e6, 
    -9.7789(23)e5, 6.4967(5)e5, 5.3050(13)e5, -1.2448(14)e5, 
    -1.1952(26)e5, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.321(18); 0:0:C(4,4) = 0.776(24); 
    0:0:C(6,-2) = 0.116(22); 0:0:C(2,-2) = 0.273(13); 0:0:C(4,-4) = 0.160(18); 
    0:0:C(2,2) = 0.775(14); 0:0:C(4,0) = 0.218(20); 0:0:C(6,-6) = -0.335(24); 
    0:0:C(6,4) = 0.200(23); 0:0:C(4,2) = 0.035(17); 0:0:C(6,2) = 0.094(19); 
    0:0:C(6,-4) = 0.067(20); 0:0:C(6,0) = 0.303(24); 0:0:C(2,0) = 0.815(15); 
    0:0:C(4,-2) = -0.009(15); 
;
_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
    5.9(5)e2, -97(9), 5.4(4), 0.91(10), 13.5(28), 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        0.01715
_pd_proc_ls_prof_wR_expected     0.03558
_pd_proc_ls_prof_wR_factor       0.02882
_refine_ls_goodness_of_fit_all   0.826
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.40688
_refine_ls_shift/su_max          0.0014
_refine_ls_wR_factor_obs         0.02896
_reflns_d_resolution_high        1.160
_reflns_d_resolution_low         6.247
_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             189
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_007rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        281.453(15)
_cod_database_code               7241826
_refine_ls_r_f_factor            0.07742
_gsas_proc_ls_prof_r_b_factor    0.03466
_gsas_proc_ls_prof_wr_b_factor   0.05075
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 0.2673(12) 0.09520(19) 0.0413(6) 1.000 Uiso 0.0044(12) 4
As2 As 0.3493(9) 0.35504(22) 0.0096(7) 1.000 Uiso 0.0044 4
O3 O 0.426(3) 0.2201(5) 0.095(4) 1.000 Uiso 0.0044 4
O4 O 0.6514(24) 0.4119(13) 0.1465(19) 1.000 Uiso 0.0044 4
O5 O -0.0379(25) 0.1421(15) 0.1429(24) 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 106.5(8) 1_555 1_555 4_454 yes
O3 As1 O5 94.6(9) 1_555 1_555 1_555 yes
O4 As1 O5 92.0(6) 4_454 1_555 1_555 yes
O3 As2 O4 97.9(7) 1_555 1_555 1_555 yes
O3 As2 O5 97.6(10) 1_555 1_555 4_554 yes
O4 As2 O5 88.1(5) 1_555 1_555 4_554 yes
As1 O3 As2 136.3(8) 1_555 1_555 1_555 yes
As1 O4 As2 121.6(6) 4_555 1_555 1_555 yes
As1 O5 As2 127.1(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 1.767(7) 1_555 1_555 yes
As1 O4 1.801(7) 1_555 4_454 yes
As1 O5 1.757(8) 1_555 1_555 yes
As2 O3 1.765(7) 1_555 1_555 yes
As2 O4 1.762(8) 1_555 1_555 yes
As2 O5 1.765(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 95.441895 0 0 0
0.01320 97.928665 0 0 0
0.02201 100.79749 0 0 0
0.03081 100.10526 0 0 0
0.03961 102.04884 0 0 0
0.04841 101.61761 0 0 0
0.05721 100.78333 0 0 0
0.06602 101.20455 0 0 0
0.07482 103.7799 0 0 0
0.08362 105.12316 0 0 0
0.09242 104.17648 0 0 0
0.10122 104.49293 0 0 0
0.11003 104.29294 0 0 0
0.11883 105.04158 0 0 0
0.12763 107.1882 0 0 0
0.13643 108.70911 0 0 0
0.14523 107.44729 0 0 0
0.15404 104.55784 0 0 0
0.16284 104.44054 0 0 0
0.17164 103.02327 0 0 0
0.18044 101.70907 0 0 0
0.18925 102.11245 0 0 0
0.19805 103.19265 0 0 0
0.20685 103.81104 0 0 0
0.21565 103.5958 0 0 0
0.22445 103.53064 0 0 0
0.23326 103.06411 0 0 0
0.24206 103.32948 0 0 0
0.25086 103.84129 0 0 0
0.25966 104.32355 0 0 0
0.26846 103.34958 0 0 0
0.27727 104.27457 0 0 0
0.28607 106.4152 0 0 0
0.29487 109.42864 0 0 0
0.30367 110.49406 0 0 0
0.31248 110.86243 0 0 0
0.32128 111.77717 0 0 0
0.33008 110.41348 0 0 0
0.33888 110.18324 0 0 0
0.34768 108.69215 0 0 0
0.35649 108.85268 0 0 0
0.36529 109.91958 0 0 0
0.37409 109.63516 0 0 0
0.38289 108.58932 0 0 0
0.39169 108.65665 0 0 0
0.40050 109.26467 0 0 0
0.40930 109.27263 0 0 0
0.41810 109.35997 0 0 0
0.42690 109.8404 0 0 0
0.43570 110.90617 0 0 0
0.44451 110.68241 0 0 0
0.45331 109.78136 0 0 0
0.46211 108.82809 0 0 0
0.47091 107.98468 0 0 0
0.47972 108.22935 0 0 0
0.48852 108.37689 0 0 0
0.49732 108.45805 0 0 0
0.50612 107.65849 0 0 0
0.51492 107.2522 0 0 0
0.52373 107.41998 0 0 0
0.53253 107.80028 0 0 0
0.54133 108.13667 0 0 0
0.55013 108.32935 0 0 0
0.55893 108.55235 0 0 0
0.56774 109.03625 0 0 0
0.57654 109.60363 0 0 0
0.58534 109.87168 0 0 0
0.59414 110.87917 0 0 0
0.60295 110.66081 0 0 0
0.61175 110.01655 0 0 0
0.62055 108.67894 0 0 0
0.62935 108.49648 0 0 0
0.63815 107.97169 0 0 0
0.64696 107.7277 0 0 0
0.65576 109.18841 0 0 0
0.66456 109.43578 0 0 0
0.67336 108.33849 0 0 0
0.68216 107.62463 0 0 0
0.69097 108.08703 0 0 0
0.69977 108.52869 0 0 0
0.70857 108.96523 0 0 0
0.71737 109.05147 0 0 0
0.72617 109.2625 0 0 0
0.73498 109.00481 0 0 0
0.74378 108.8825 0 0 0
0.75258 109.72169 0 0 0
0.76138 110.17364 0 0 0
0.77019 109.29697 0 0 0
0.77899 108.75642 0 0 0
0.78779 109.15553 0 0 0
0.79659 110.03578 0 0 0
0.80539 111.07652 0 0 0
0.81420 112.58749 0 0 0
0.82300 113.39138 0 0 0
0.83180 112.96944 0 0 0
0.84060 112.29893 0 0 0
0.84940 112.4931 0 0 0
0.85821 113.14661 0 0 0
0.86701 114.02195 0 0 0
0.87581 115.60863 0 0 0
0.88461 116.97271 0 0 0
0.89342 117.37569 0 0 0
0.90222 117.7763 0 0 0
0.91102 119.23026 0 0 0
0.91982 121.13535 0 0 0
0.92862 122.31583 0 0 0
0.93743 122.64684 0 0 0
0.94623 123.72108 0 0 0
0.95503 124.21149 0 0 0
0.96383 126.23237 0 0 0
0.97263 128.73238 0 0 0
0.98144 130.93242 0 0 0
0.99024 131.40356 0 0 0
0.99904 132.6544 0 0 0
1.00784 138.28523 0 0 0
1.01664 140.55716 0 0 0
1.02545 146.403 0 0 0
1.03425 155.16234 0 0 0
1.04305 163.68265 0 0 0
1.05185 170.99052 0 0 0
1.06066 175.22482 0 0 0
1.06946 183.86848 0 0 0
1.07826 189.09421 0 0 0
1.08706 194.23079 0 0 0
1.09586 200.40193 0 0 0
1.10467 207.48166 0 0 0
1.11347 214.47026 0 0 0
1.12227 220.52007 0 0 0
1.13107 225.05391 0 0 0
1.13987 228.25838 0 0 0
1.14868 230.77504 0 0 0
1.15748 234.74667 0 0 0
1.16628 238.01508 0 0 0
1.17508 241.65512 0 0 0
1.18389 243.76929 0 0 0
1.19269 245.99893 0 0 0
1.20149 247.1091 0 0 0
1.21029 250.4324 0 0 0
1.21909 252.98518 0 0 0
1.22790 254.36986 0 0 0
1.23670 255.98082 0 0 0
1.24550 257.9122 0 0 0
1.25430 259.59964 0 0 0
1.26310 260.64218 0 0 0
1.27191 262.4653 0 0 0
1.28071 265.2951 0 0 0
1.28951 268.09335 0 0 0
1.29831 269.68604 0 0 0
1.30711 270.98105 0 0 0
1.31592 272.22772 0 0 0
1.32472 273.66409 0 0 0
1.33352 275.00653 0 0 0
1.34232 277.98199 0 0 0
1.35113 280.00452 0 0 0
1.35993 281.42441 0 0 0
1.36873 281.69635 0 0 0
1.37753 282.98959 0 0 0
1.38633 284.33783 0 0 0
1.39514 285.97137 0 0 0
1.40394 286.28076 0 0 0
1.41274 287.32913 0 0 0
1.42154 289.12146 0 0 0
1.43034 291.02408 0 0 0
1.43915 291.89642 0 0 0
1.44795 291.99954 0 0 0
1.45675 292.5983 0 0 0
1.46555 294.15805 0 0 0
1.47436 296.03088 0 0 0
1.48316 297.50784 0 0 0
1.49196 298.67538 0 0 0
1.50076 299.74606 0 0 0
1.50956 300.04092 0 0 0
1.51837 300.83554 0 0 0
1.52717 302.00137 0 0 0
1.53597 303.53229 0 0 0
1.54477 304.39771 0 0 0
1.55357 306.40793 0 0 0
1.56238 306.4126 0 0 0
1.57118 306.41891 0 0 0
1.57998 307.24908 0 0 0
1.58878 310.46439 0 0 0
1.59758 312.18356 0 0 0
1.60639 313.13431 0 0 0
1.61519 313.60013 0 0 0
1.62399 314.78201 0 0 0
1.63279 315.45349 0 0 0
1.64160 315.36697 0 0 0
1.65040 314.52551 0 0 0
1.65920 314.86816 0 0 0
1.66800 315.85416 0 0 0
1.67680 316.74698 0 0 0
1.68561 318.20123 0 0 0
1.69441 320.3468 0 0 0
1.70321 321.46078 0 0 0
1.71201 321.56702 0 0 0
1.72081 320.10342 0 0 0
1.72962 320.82513 0 0 0
1.73842 321.30322 0 0 0
1.74722 322.20987 0 0 0
1.75602 322.8533 0 0 0
1.76483 324.70679 0 0 0
1.77363 325.78619 0 0 0
1.78243 326.82233 0 0 0
1.79123 328.013 0 0 0
1.80003 328.4743 0 0 0
1.80884 328.35229 0 0 0
1.81764 329.61362 0 0 0
1.82644 331.02792 0 0 0
1.83524 331.56583 0 0 0
1.84404 331.63995 0 0 0
1.85285 333.05981 0 0 0
1.86165 333.70621 0 0 0
1.87045 335.24991 0 0 0
1.87925 335.73969 0 0 0
1.88805 335.93933 0 0 0
1.89686 335.75076 0 0 0
1.90566 335.61026 0 0 0
1.91446 336.32318 0 0 0
1.92326 337.59814 0 0 0
1.93207 338.65967 0 0 0
1.94087 339.44876 0 0 0
1.94967 339.89862 0 0 0
1.95847 339.63745 0 0 0
1.96727 340.35077 0 0 0
1.97608 342.5079 0 0 0
1.98488 343.90863 0 0 0
1.99368 344.44937 0 0 0
2.00248 344.14682 0 0 0
2.01128 344.74765 0 0 0
2.02009 345.2883 0 0 0
2.02889 345.22031 0 0 0
2.03769 345.54327 0 0 0
2.04649 346.45523 0 0 0
2.05530 347.29971 0 0 0
2.06410 348.34039 0 0 0
2.07290 348.74789 0 0 0
2.08170 349.36325 0 0 0
2.09050 349.44769 0 0 0
2.09931 350.24249 0 0 0
2.10811 351.62003 0 0 0
2.11691 351.97165 0 0 0
2.12571 351.57956 0 0 0
2.13451 352.48022 0 0 0
2.14332 353.07019 0 0 0
2.15212 353.05939 0 0 0
2.16092 353.79053 0 0 0
2.16972 354.83481 0 0 0
2.17852 355.84311 0 0 0
2.18733 357.71695 0 0 0
2.19613 358.47684 0 0 0
2.20493 357.87955 0 0 0
2.21373 357.15411 0 0 0
2.22254 358.72427 0 0 0
2.23134 359.43311 0 0 0
2.24014 360.05783 0 0 0
2.24894 360.4845 0 0 0
2.25774 360.68741 0 0 0
2.26655 360.25546 364.606405 364.60532 0.00277581
2.27535 360.76575 364.602442 364.601344 0.00277188
2.28415 362.78125 364.633602 364.632492 0.00275648
2.29295 363.89969 364.697973 364.696849 0.00274801
2.30175 363.60727 364.793711 364.792574 0.00275022
2.31056 363.52307 364.919054 364.917904 0.00275086
2.31936 364.02829 365.0723 365.071136 0.00274704
2.32816 364.14148 365.251816 365.250637 0.00274619
2.33696 363.6763 365.45603 365.454837 0.0027497
2.34576 363.99606 365.683436 365.682229 0.00274728
2.35457 365.17819 365.932597 365.931376 0.00273839
2.36337 366.44717 366.20212 366.200883 0.00272891
2.37217 367.36441 366.490681 366.489429 0.00272209
2.38097 367.582 366.796994 366.795726 0.00272048
2.38978 367.71826 367.119859 367.118575 0.00271947
2.39858 367.28589 367.458098 367.456798 0.00272267
2.40738 368.08817 367.810594 367.809277 0.00271674
2.41618 369.09335 368.176264 368.174931 0.00270934
2.42498 369.418 368.554113 368.552763 0.00270696
2.43379 369.9162 368.943151 368.941783 0.00270331
2.44259 370.10706 369.342441 369.341056 0.00270192
2.45139 370.33429 369.751104 369.7497 0.00270026
2.46019 371.74292 370.168272 370.16685 0.00269003
2.46899 373.40857 370.593165 370.591724 0.00267803
2.47780 374.00189 371.024999 371.023539 0.00267378
2.48660 374.14398 371.463042 371.461563 0.00267277
2.49540 374.24463 371.906582 371.905083 0.00267205
2.50420 374.87131 372.354988 372.353467 0.00266758
2.51301 374.64682 372.822941 372.806074 0.00266918
2.52181 374.86447 373.279296 373.262301 0.00266763
2.53061 375.5462 373.738709 373.721583 0.00266279
2.53941 376.5874 374.200655 374.183397 0.00265543
2.54821 376.53049 374.664629 374.647237 0.00265583
2.55702 376.73615 375.130148 375.11262 0.00265438
2.56582 376.43149 375.596745 375.579081 0.00265653
2.57462 376.457 376.064029 376.046225 0.00265635
2.58342 377.04462 376.531583 376.513639 0.00265221
2.59222 377.90048 376.999032 376.980946 0.0026462
2.60103 378.41446 377.466019 377.447789 0.00264261
2.60983 378.86859 377.932215 377.913838 0.00263944
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