#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1111 $
#$URL: svn://crystallography.net/testcod/cif/7/20/00/7200027.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_7200027
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             2020-10-21T14:10
_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                 94.821(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5726(6)
_cell_length_b                   11.4835(9)
_cell_length_c                   4.0105(4)
_cell_measurement_pressure       2.98e7(5)
_cell_measurement_temperature    293
_cell_volume                     209.84(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.98e7(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    6.2622
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:10|clau1_022rietveld||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           2020-10-21T14:10
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 36 terms:
    766.4(10), 446.5(28), 100(11), 4096(18), -1.78(4)e3, -610580(22), 
    250029(23), 1.9643935(17)e7, -7.85815(4)e6, -3.17743806(8)e8, 
    1.39145235(19)e8, 3.107503937(17)e9, -1.506039008(18)e9, 
    -2.0116752030(20)e10, 1.049747135(4)e10, 9.1079941967(16)e10, 
    -4.958747496(4)e10, -2.98733616615(10)e11, 1.64960067436(29)e11, 
    7.25532807575(8)e11, -3.96148973046(11)e11, -1.320387406690(13)e12, 
    6.95542054556(20)e11, 1.806430135782(18)e12, -8.9415651509(4)e11, 
    -1.847735508477(20)e12, 8.3271917038(5)e11, 1.390792040927(19)e12, 
    -5.4701088897(4)e11, -7.47049458161(14)e11, 2.40400371117(24)e11, 
    2.70715010363(6)e11, -6.3444311316(19)e10, -5.9241595750(14)e10, 
    7.60353201(8)e9, 5.90560337(3)e9, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.116(29); 0:0:C(4,4) = 0.151(24); 
    0:0:C(6,-2) = -0.14(3); 0:0:C(2,-2) = -0.043(21); 0:0:C(4,-4) = -0.373(23); 
    0:0:C(2,2) = 0.396(16); 0:0:C(4,0) = -0.081(22); 0:0:C(6,-6) = -0.190(31); 
    0:0:C(6,4) = -0.135(31); 0:0:C(4,2) = -0.104(22); 0:0:C(6,2) = 0.094(30); 
    0:0:C(6,-4) = 0.051(23); 0:0:C(6,0) = -0.183(31); 0:0:C(2,0) = -0.454(15); 
    0:0:C(4,-2) = 0.159(26); 
;
_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
    4.9(6)e3, -4.9(9)e2, 21(4), 3.8(5), -17(14), 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        0.00679
_pd_proc_ls_prof_wR_expected     0.03533
_pd_proc_ls_prof_wR_factor       0.01073
_refine_ls_goodness_of_fit_all   0.310
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_R_Fsqd_factor         0.04561
_refine_ls_shift/su_max          0.0044
_refine_ls_wR_factor_obs         0.01074
_reflns_d_resolution_high        1.113
_reflns_d_resolution_low         5.742
_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             161
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_022rietveld
_cod_original_cell_volume        209.846(18)
_cod_database_code               7200027
_refine_ls_r_f_factor            0.02366
_gsas_proc_ls_prof_r_b_factor    0.01227
_gsas_proc_ls_prof_wr_b_factor   0.02328
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 0.2883(9) 0.0844(3) 0.0877(9) 1.000 Uiso 0.0161(19) 4
As2 As 0.3142(7) 0.3576(4) 0.0405(8) 1.000 Uiso 0.0161 4
O3 O 0.4788(19) 0.2188(4) 0.098(5) 1.000 Uiso 0.0161 4
O4 O 0.6570(24) 0.4236(16) 0.1598(17) 1.000 Uiso 0.0161 4
O5 O -0.0870(16) 0.1147(24) 0.1294(15) 1.000 Uiso 0.0161 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 101.2(10) 1_555 1_555 4_454 yes
O3 As1 O5 107.7(10) 1_555 1_555 1_555 yes
O4 As1 O5 81.4(4) 4_454 1_555 1_555 yes
O3 As2 O4 89.6(6) 1_555 1_555 1_555 yes
O3 As2 O5 98.3(13) 1_555 1_555 4_554 yes
O4 As2 O5 83.4(4) 1_555 1_555 4_554 yes
As1 O3 As2 125.4(5) 1_555 1_555 1_555 yes
As1 O4 As2 117.4(4) 4_555 1_555 1_555 yes
As1 O5 As2 116.5(4) 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 1.7711(30) 1_555 1_555 yes
As1 O4 1.7723(30) 1_555 4_454 yes
As1 O5 1.7727(30) 1_555 1_555 yes
As2 O3 1.7695(30) 1_555 1_555 yes
As2 O4 1.7707(31) 1_555 1_555 yes
As2 O5 1.7745(30) 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 123.55812 0 0 0
0.01320 120.93942 0 0 0
0.02201 122.92802 0 0 0
0.03081 117.33517 0 0 0
0.03961 109.45241 0 0 0
0.04841 106.89235 0 0 0
0.05721 108.24887 0 0 0
0.06602 108.98679 0 0 0
0.07482 108.46229 0 0 0
0.08362 108.07855 0 0 0
0.09242 107.1226 0 0 0
0.10122 108.49148 0 0 0
0.11003 108.09016 0 0 0
0.11883 106.49725 0 0 0
0.12763 106.80907 0 0 0
0.13643 107.56809 0 0 0
0.14523 106.87467 0 0 0
0.15404 105.88436 0 0 0
0.16284 105.38555 0 0 0
0.17164 106.17921 0 0 0
0.18044 106.37264 0 0 0
0.18925 105.92779 0 0 0
0.19805 105.23566 0 0 0
0.20685 105.26104 0 0 0
0.21565 106.18977 0 0 0
0.22445 106.53265 0 0 0
0.23326 106.14673 0 0 0
0.24206 104.53188 0 0 0
0.25086 104.96959 0 0 0
0.25966 105.98267 0 0 0
0.26846 107.43164 0 0 0
0.27727 108.67992 0 0 0
0.28607 109.68424 0 0 0
0.29487 108.63837 0 0 0
0.30367 108.79155 0 0 0
0.31248 107.57991 0 0 0
0.32128 107.75385 0 0 0
0.33008 108.41134 0 0 0
0.33888 109.61581 0 0 0
0.34768 109.10374 0 0 0
0.35649 108.48344 0 0 0
0.36529 108.80511 0 0 0
0.37409 108.65018 0 0 0
0.38289 109.06806 0 0 0
0.39169 109.27916 0 0 0
0.40050 109.05614 0 0 0
0.40930 109.25861 0 0 0
0.41810 110.09598 0 0 0
0.42690 110.70638 0 0 0
0.43570 110.94786 0 0 0
0.44451 111.45959 0 0 0
0.45331 111.21628 0 0 0
0.46211 110.81545 0 0 0
0.47091 109.91901 0 0 0
0.47972 109.47006 0 0 0
0.48852 108.20916 0 0 0
0.49732 107.56028 0 0 0
0.50612 107.6401 0 0 0
0.51492 108.40923 0 0 0
0.52373 109.2906 0 0 0
0.53253 110.18373 0 0 0
0.54133 109.61496 0 0 0
0.55013 109.16758 0 0 0
0.55893 110.12597 0 0 0
0.56774 110.17021 0 0 0
0.57654 109.19323 0 0 0
0.58534 110.03387 0 0 0
0.59414 111.18174 0 0 0
0.60295 111.35846 0 0 0
0.61175 110.74066 0 0 0
0.62055 109.77939 0 0 0
0.62935 108.35408 0 0 0
0.63815 106.99469 0 0 0
0.64696 107.49648 0 0 0
0.65576 109.23294 0 0 0
0.66456 110.30535 0 0 0
0.67336 109.5407 0 0 0
0.68216 109.95036 0 0 0
0.69097 110.70779 0 0 0
0.69977 111.29282 0 0 0
0.70857 110.06356 0 0 0
0.71737 109.56662 0 0 0
0.72617 109.37945 0 0 0
0.73498 109.13495 0 0 0
0.74378 109.75466 0 0 0
0.75258 110.4618 0 0 0
0.76138 110.97642 0 0 0
0.77019 111.03584 0 0 0
0.77899 110.9129 0 0 0
0.78779 109.57475 0 0 0
0.79659 109.20807 0 0 0
0.80539 110.55334 0 0 0
0.81420 111.65931 0 0 0
0.82300 113.20338 0 0 0
0.83180 112.75336 0 0 0
0.84060 113.32253 0 0 0
0.84940 113.57771 0 0 0
0.85821 115.075 0 0 0
0.86701 116.4992 0 0 0
0.87581 119.12157 0 0 0
0.88461 119.24162 0 0 0
0.89342 118.98831 0 0 0
0.90222 119.59948 0 0 0
0.91102 120.10953 0 0 0
0.91982 119.88456 0 0 0
0.92862 120.62733 0 0 0
0.93743 120.58004 0 0 0
0.94623 124.31991 0 0 0
0.95503 127.48731 0 0 0
0.96383 132.57372 0 0 0
0.97263 134.1682 0 0 0
0.98144 133.2993 0 0 0
0.99024 134.01561 0 0 0
0.99904 137.70692 0 0 0
1.00784 141.84351 0 0 0
1.01664 145.82269 0 0 0
1.02545 149.64551 0 0 0
1.03425 157.8775 0 0 0
1.04305 164.4088 0 0 0
1.05185 170.86931 0 0 0
1.06066 175.90364 0 0 0
1.06946 188.45908 0 0 0
1.07826 195.15785 0 0 0
1.08706 199.60533 0 0 0
1.09586 204.03349 0 0 0
1.10467 211.1107 0 0 0
1.11347 218.04807 0 0 0
1.12227 221.79057 0 0 0
1.13107 225.61436 0 0 0
1.13987 230.18839 0 0 0
1.14868 234.26454 0 0 0
1.15748 238.69354 0 0 0
1.16628 241.51338 0 0 0
1.17508 243.52486 0 0 0
1.18389 245.8232 0 0 0
1.19269 248.57402 0 0 0
1.20149 250.47205 0 0 0
1.21029 252.60234 0 0 0
1.21909 254.61615 0 0 0
1.22790 255.754 0 0 0
1.23670 257.60425 0 0 0
1.24550 259.04099 0 0 0
1.25430 261.98984 0 0 0
1.26310 263.74042 0 0 0
1.27191 264.98615 0 0 0
1.28071 266.26486 0 0 0
1.28951 267.73206 0 0 0
1.29831 270.47867 0 0 0
1.30711 272.48117 0 0 0
1.31592 274.24692 0 0 0
1.32472 276.08127 0 0 0
1.33352 276.73511 0 0 0
1.34232 277.302 0 0 0
1.35113 279.64859 0 0 0
1.35993 281.12366 0 0 0
1.36873 281.66254 0 0 0
1.37753 282.19986 0 0 0
1.38633 283.96628 0 0 0
1.39514 284.85068 0 0 0
1.40394 285.53485 0 0 0
1.41274 287.52371 0 0 0
1.42154 290.12344 0 0 0
1.43034 290.83765 0 0 0
1.43915 290.80414 0 0 0
1.44795 290.88559 0 0 0
1.45675 292.03528 0 0 0
1.46555 293.90738 0 0 0
1.47436 294.73639 0 0 0
1.48316 295.63336 0 0 0
1.49196 297.05801 0 0 0
1.50076 298.3826 0 0 0
1.50956 299.80777 0 0 0
1.51837 301.75262 0 0 0
1.52717 301.90265 0 0 0
1.53597 302.11469 0 0 0
1.54477 302.79987 0 0 0
1.55357 304.64236 0 0 0
1.56238 305.95898 0 0 0
1.57118 306.44211 0 0 0
1.57998 306.58862 0 0 0
1.58878 308.19049 0 0 0
1.59758 308.41946 0 0 0
1.60639 308.45874 0 0 0
1.61519 309.07712 0 0 0
1.62399 311.04617 0 0 0
1.63279 312.96381 0 0 0
1.64160 314.31299 0 0 0
1.65040 314.15552 0 0 0
1.65920 312.94443 0 0 0
1.66800 313.72992 0 0 0
1.67680 316.04889 0 0 0
1.68561 317.58777 0 0 0
1.69441 317.94403 0 0 0
1.70321 318.06723 0 0 0
1.71201 318.95465 0 0 0
1.72081 319.56927 0 0 0
1.72962 320.23141 0 0 0
1.73842 319.89532 0 0 0
1.74722 320.03851 0 0 0
1.75602 321.15887 0 0 0
1.76483 322.81677 0 0 0
1.77363 322.99023 0 0 0
1.78243 322.93289 0 0 0
1.79123 323.75601 0 0 0
1.80003 325.21945 0 0 0
1.80884 326.52737 0 0 0
1.81764 326.88852 0 0 0
1.82644 325.88251 0 0 0
1.83524 325.8317 0 0 0
1.84404 327.25723 0 0 0
1.85285 329.95654 0 0 0
1.86165 331.23181 0 0 0
1.87045 331.13773 0 0 0
1.87925 331.35184 0 0 0
1.88805 331.17145 0 0 0
1.89686 331.54996 0 0 0
1.90566 331.77402 0 0 0
1.91446 332.58539 0 0 0
1.92326 333.51324 0 0 0
1.93207 333.89224 0 0 0
1.94087 334.75507 0 0 0
1.94967 335.5459 0 0 0
1.95847 335.53079 0 0 0
1.96727 336.26172 0 0 0
1.97608 338.08578 0 0 0
1.98488 339.987 0 0 0
1.99368 339.16565 0 0 0
2.00248 338.33774 0 0 0
2.01128 339.15186 0 0 0
2.02009 341.77048 0 0 0
2.02889 342.9368 0 0 0
2.03769 342.78476 0 0 0
2.04649 342.85684 0 0 0
2.05530 343.2905 0 0 0
2.06410 343.98456 0 0 0
2.07290 345.21323 0 0 0
2.08170 345.72415 0 0 0
2.09050 345.1503 0 0 0
2.09931 344.65332 0 0 0
2.10811 346.63181 0 0 0
2.11691 347.58997 0 0 0
2.12571 349.01376 0 0 0
2.13451 349.30554 0 0 0
2.14332 349.44675 0 0 0
2.15212 349.80606 0 0 0
2.16092 350.50558 0 0 0
2.16972 350.5365 0 0 0
2.17852 351.02676 0 0 0
2.18733 351.04956 0 0 0
2.19613 350.96774 0 0 0
2.20493 351.22208 0 0 0
2.21373 351.65326 0 0 0
2.22254 352.83603 0 0 0
2.23134 353.50357 0 0 0
2.24014 354.05829 0 0 0
2.24894 354.78058 0 0 0
2.25774 356.20605 0 0 0
2.26655 356.8172 0 0 0
2.27535 356.88358 0 0 0
2.28415 357.16159 0 0 0
2.29295 357.74939 0 0 0
2.30175 358.02927 0 0 0
2.31056 357.94992 0 0 0
2.31936 358.23019 0 0 0
2.32816 358.30545 0 0 0
2.33696 357.85931 0 0 0
2.34576 357.61591 0 0 0
2.35457 359.10736 0 0 0
2.36337 360.55173 0 0 0
2.37217 360.54086 0 0 0
2.38097 360.32031 0 0 0
2.38978 361.41177 0 0 0
2.39858 361.8494 0 0 0
2.40738 361.75861 0 0 0
2.41618 361.26474 0 0 0
2.42498 361.6409 0 0 0
2.43379 362.4939 0 0 0
2.44259 363.53647 0 0 0
2.45139 363.68698 0 0 0
2.46019 365.07208 0 0 0
2.46899 366.22043 0 0 0
2.47780 365.51779 0 0 0
2.48660 364.1777 0 0 0
2.49540 364.30347 0 0 0
2.50420 366.36545 0 0 0
2.51301 367.21112 0 0 0
2.52181 368.00946 0 0 0
2.53061 368.20297 0 0 0
2.53941 367.98801 0 0 0
2.54821 367.72696 0 0 0
2.55702 368.06479 0 0 0
2.56582 368.39249 0 0 0
2.57462 368.8519 0 0 0
2.58342 369.91156 0 0 0
2.59222 370.45007 0 0 0
2.60103 370.45523 0 0 0
2.60983 370.2814 0 0 0
2.61863 370.8537 0 0 0
2.62743 371.92194 0 0 0
2.63624 372.01144 0 0 0
2.64504 372.08722 0 0 0
2.65384 372.50247 0 0 0
2.66264 373.09836 0 0 0
2.67144 373.06079 0 0 0
2.68025 373.99829 0 0 0
2.68905 375.24313 0 0 0
2.69785 375.57312 0 0 0
2.70665 374.76337 0 0 0
2.71545 375.38739 0 0 0
2.72426 376.1723 0 0 0
2.73306 376.43173 0 0 0
2.74186 376.37943 0 0 0
2.75066 377.78748 0 0 0
2.75946 378.42441 0 0 0
2.76827 378.50864 0 0 0
2.77707 377.07449 0 0 0
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