#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241841.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_7241841
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             2020-10-21T14:51
_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                 94.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6069(4)
_cell_length_b                   11.5455(7)
_cell_length_c                   4.04391(32)
_cell_measurement_pressure       2.578e7(5)
_cell_measurement_temperature    293
_cell_volume                     214.34(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.578e7(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    6.1310
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:51|clau1_024rietveld||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           2020-10-21T14:51
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    758.0(7), 525.7(24), -413(6), -14084(15), 23088(14), 421160(21), 
    -432764(5), -6.523837(14)e6, 5.979089(10)e6, 5.7577039(9)e7, 
    -5.6409180(12)e7, -3.13551061(20)e8, 3.41115072(8)e8, 1.114138973(20)e9, 
    -1.350889298(5)e9, -2.664226163(11)e9, 3.615162300(8)e9, 
    4.318579333(6)e9, -6.663689095(11)e9, -4.642584959(17)e9, 
    8.483079490(13)e9, 3.058800704(23)e9, -7.333402847(11)e9, 
    -9.07499512(23)e8, 4.112659194(6)e9, -2.01355096(13)e8, -1.350273403(7)e9, 
    2.41003885(8)e8, 1.97078677(21)e8, -5.476662(4)e7, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.055(24); 0:0:C(4,4) = 0.201(22); 
    0:0:C(6,-2) = -0.113(28); 0:0:C(2,-2) = -0.077(17); 0:0:C(4,-4) = -0.177(20); 
    0:0:C(2,2) = 0.360(14); 0:0:C(4,0) = 0.090(19); 0:0:C(6,-6) = -0.114(27); 
    0:0:C(6,4) = -0.138(26); 0:0:C(4,2) = -0.019(19); 0:0:C(6,2) = 0.157(27); 
    0:0:C(6,-4) = 0.040(19); 0:0:C(6,0) = -0.310(26); 0:0:C(2,0) = -0.436(14); 
    0:0:C(4,-2) = -0.024(23); 
;
_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
    4.1(5)e3, -6.3(8)e2, 32(4), 1.8(4), 35(11), 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        0.00572
_pd_proc_ls_prof_wR_expected     0.03560
_pd_proc_ls_prof_wR_factor       0.00865
_refine_ls_goodness_of_fit_all   0.247
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.04210
_refine_ls_shift/su_max          0.0009
_refine_ls_wR_factor_obs         0.00865
_reflns_d_resolution_high        1.110
_reflns_d_resolution_low         5.773
_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             165
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_024rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        214.336(14)
_cod_database_code               7241841
_refine_ls_r_f_factor            0.01972
_gsas_proc_ls_prof_r_b_factor    0.00935
_gsas_proc_ls_prof_wr_b_factor   0.01732
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 0.2872(7) 0.08550(29) 0.0840(8) 1.000 Uiso 0.0168(16) 4
As2 As 0.3141(6) 0.3580(4) 0.0369(7) 1.000 Uiso 0.0168 4
O3 O 0.4727(18) 0.2198(3) 0.110(5) 1.000 Uiso 0.0168 4
O4 O 0.6544(20) 0.4225(13) 0.1605(14) 1.000 Uiso 0.0168 4
O5 O -0.0837(14) 0.1167(21) 0.1301(12) 1.000 Uiso 0.0168 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 103.2(9) 1_555 1_555 4_454 yes
O3 As1 O5 106.3(9) 1_555 1_555 1_555 yes
O4 As1 O5 81.63(32) 4_454 1_555 1_555 yes
O3 As2 O4 89.4(5) 1_555 1_555 1_555 yes
O3 As2 O5 99.5(13) 1_555 1_555 4_554 yes
O4 As2 O5 84.0(4) 1_555 1_555 4_554 yes
As1 O3 As2 126.1(4) 1_555 1_555 1_555 yes
As1 O4 As2 118.5(3) 4_555 1_555 1_555 yes
As1 O5 As2 117.7(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 1.7692(24) 1_555 1_555 yes
As1 O4 1.7719(24) 1_555 4_454 yes
As1 O5 1.7710(24) 1_555 1_555 yes
As2 O3 1.7692(24) 1_555 1_555 yes
As2 O4 1.7698(24) 1_555 1_555 yes
As2 O5 1.7729(24) 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 96.739807 0 0 0
0.01321 112.25529 0 0 0
0.02202 114.26134 0 0 0
0.03083 113.05487 0 0 0
0.03963 110.8505 0 0 0
0.04844 109.05149 0 0 0
0.05725 107.2165 0 0 0
0.06605 107.25352 0 0 0
0.07486 106.58575 0 0 0
0.08367 105.65012 0 0 0
0.09248 106.66456 0 0 0
0.10128 107.10622 0 0 0
0.11009 107.33085 0 0 0
0.11890 106.08844 0 0 0
0.12770 105.40874 0 0 0
0.13651 105.26678 0 0 0
0.14532 104.98492 0 0 0
0.15413 104.86152 0 0 0
0.16293 106.12873 0 0 0
0.17174 106.1715 0 0 0
0.18055 106.71881 0 0 0
0.18935 106.2737 0 0 0
0.19816 106.59644 0 0 0
0.20697 105.8675 0 0 0
0.21578 104.99417 0 0 0
0.22458 106.26077 0 0 0
0.23339 107.45352 0 0 0
0.24220 107.50703 0 0 0
0.25100 106.60008 0 0 0
0.25981 106.87082 0 0 0
0.26862 106.73214 0 0 0
0.27743 107.53115 0 0 0
0.28623 107.02901 0 0 0
0.29504 106.62694 0 0 0
0.30385 107.8699 0 0 0
0.31265 110.25418 0 0 0
0.32146 110.24946 0 0 0
0.33027 109.796 0 0 0
0.33908 109.87531 0 0 0
0.34788 111.20074 0 0 0
0.35669 111.07552 0 0 0
0.36550 109.63926 0 0 0
0.37430 108.44827 0 0 0
0.38311 109.30788 0 0 0
0.39192 108.92265 0 0 0
0.40073 108.70267 0 0 0
0.40953 108.68332 0 0 0
0.41834 109.64022 0 0 0
0.42715 109.71897 0 0 0
0.43595 109.99931 0 0 0
0.44476 110.75852 0 0 0
0.45357 110.2117 0 0 0
0.46238 108.89198 0 0 0
0.47118 107.39268 0 0 0
0.47999 107.28155 0 0 0
0.48880 106.965 0 0 0
0.49760 107.2952 0 0 0
0.50641 108.00969 0 0 0
0.51522 108.22432 0 0 0
0.52403 108.30386 0 0 0
0.53283 108.7723 0 0 0
0.54164 110.21205 0 0 0
0.55045 109.39321 0 0 0
0.55926 109.31946 0 0 0
0.56806 109.1412 0 0 0
0.57687 109.29021 0 0 0
0.58568 109.90139 0 0 0
0.59448 109.966 0 0 0
0.60329 109.57433 0 0 0
0.61210 110.15426 0 0 0
0.62091 110.80548 0 0 0
0.62971 111.02052 0 0 0
0.63852 109.9623 0 0 0
0.64733 109.40565 0 0 0
0.65613 111.03379 0 0 0
0.66494 111.28878 0 0 0
0.67375 110.5419 0 0 0
0.68256 109.92633 0 0 0
0.69136 110.28226 0 0 0
0.70017 109.97292 0 0 0
0.70898 109.54668 0 0 0
0.71778 108.94254 0 0 0
0.72659 110.1424 0 0 0
0.73540 110.51723 0 0 0
0.74421 110.9437 0 0 0
0.75301 111.62019 0 0 0
0.76182 111.55706 0 0 0
0.77063 110.73966 0 0 0
0.77943 111.111 0 0 0
0.78824 112.52538 0 0 0
0.79705 112.31589 0 0 0
0.80586 112.24283 0 0 0
0.81466 112.48872 0 0 0
0.82347 113.48581 0 0 0
0.83228 113.63159 0 0 0
0.84108 114.20537 0 0 0
0.84989 114.55666 0 0 0
0.85870 114.19318 0 0 0
0.86751 114.02644 0 0 0
0.87631 114.89771 0 0 0
0.88512 116.15537 0 0 0
0.89393 116.93578 0 0 0
0.90273 118.88908 0 0 0
0.91154 121.64653 0 0 0
0.92035 125.03921 0 0 0
0.92916 127.37435 0 0 0
0.93796 126.10452 0 0 0
0.94677 123.48441 0 0 0
0.95558 123.04789 0 0 0
0.96438 126.63132 0 0 0
0.97319 128.17552 0 0 0
0.98200 127.42065 0 0 0
0.99081 127.49585 0 0 0
0.99961 131.89859 0 0 0
1.00842 137.17023 0 0 0
1.01723 141.31296 0 0 0
1.02604 142.11555 0 0 0
1.03484 150.23773 0 0 0
1.04365 159.5518 0 0 0
1.05246 167.90385 0 0 0
1.06126 172.68312 0 0 0
1.07007 184.35747 0 0 0
1.07888 190.55777 0 0 0
1.08769 194.91699 0 0 0
1.09649 200.86444 0 0 0
1.10530 210.98232 0 0 0
1.11411 219.32271 0 0 0
1.12291 225.39804 0 0 0
1.13172 231.99782 0 0 0
1.14053 236.42398 0 0 0
1.14934 238.71082 0 0 0
1.15814 240.7039 0 0 0
1.16695 243.53514 0 0 0
1.17576 246.87746 0 0 0
1.18456 248.92326 0 0 0
1.19337 249.79184 0 0 0
1.20218 250.15233 0 0 0
1.21099 251.64711 0 0 0
1.21979 254.65517 0 0 0
1.22860 257.66885 0 0 0
1.23741 259.75226 0 0 0
1.24621 261.31625 0 0 0
1.25502 262.51599 0 0 0
1.26383 263.84576 0 0 0
1.27264 264.93341 0 0 0
1.28144 267.03638 0 0 0
1.29025 270.14401 0 0 0
1.29906 272.41605 0 0 0
1.30786 272.9501 0 0 0
1.31667 273.69727 0 0 0
1.32548 274.3967 0 0 0
1.33429 276.30978 0 0 0
1.34309 278.99957 0 0 0
1.35190 281.43161 0 0 0
1.36071 283.49301 0 0 0
1.36951 284.38562 0 0 0
1.37832 285.29654 0 0 0
1.38713 286.16083 0 0 0
1.39594 287.02539 0 0 0
1.40474 287.60025 0 0 0
1.41355 287.91245 0 0 0
1.42236 287.81738 0 0 0
1.43116 289.06891 0 0 0
1.43997 290.70898 0 0 0
1.44878 292.52206 0 0 0
1.45759 293.7395 0 0 0
1.46639 294.76077 0 0 0
1.47520 296.38208 0 0 0
1.48401 297.48257 0 0 0
1.49281 298.81461 0 0 0
1.50162 299.95657 0 0 0
1.51043 300.11142 0 0 0
1.51924 301.18607 0 0 0
1.52804 301.28018 0 0 0
1.53685 301.08746 0 0 0
1.54566 302.21091 0 0 0
1.55446 304.5188 0 0 0
1.56327 305.51526 0 0 0
1.57208 306.94226 0 0 0
1.58089 307.80768 0 0 0
1.58969 308.28763 0 0 0
1.59850 308.44083 0 0 0
1.60731 309.9827 0 0 0
1.61612 311.40787 0 0 0
1.62492 311.12247 0 0 0
1.63373 310.54309 0 0 0
1.64254 311.03653 0 0 0
1.65134 313.10999 0 0 0
1.66015 315.17801 0 0 0
1.66896 314.97235 0 0 0
1.67777 314.98529 0 0 0
1.68657 314.82568 0 0 0
1.69538 315.63489 0 0 0
1.70419 317.79868 0 0 0
1.71299 320.34509 0 0 0
1.72180 320.9375 0 0 0
1.73061 321.13654 0 0 0
1.73942 321.57101 0 0 0
1.74822 322.97443 0 0 0
1.75703 324.0889 0 0 0
1.76584 324.68958 0 0 0
1.77464 325.15308 0 0 0
1.78345 324.86127 0 0 0
1.79226 324.96884 0 0 0
1.80107 325.46979 0 0 0
1.80987 325.793 0 0 0
1.81868 326.41437 0 0 0
1.82749 327.17093 0 0 0
1.83629 328.82941 0 0 0
1.84510 329.55289 0 0 0
1.85391 330.17639 0 0 0
1.86272 330.01611 0 0 0
1.87152 330.61987 0 0 0
1.88033 331.64871 0 0 0
1.88914 333.45126 0 0 0
1.89794 334.59955 0 0 0
1.90675 334.27484 0 0 0
1.91556 332.93323 0 0 0
1.92437 332.31076 0 0 0
1.93317 333.73309 0 0 0
1.94198 335.35449 0 0 0
1.95079 336.99625 0 0 0
1.95959 337.71518 0 0 0
1.96840 338.55695 0 0 0
1.97721 338.56372 0 0 0
1.98602 338.21249 0 0 0
1.99482 339.20786 0 0 0
2.00363 340.13971 0 0 0
2.01244 340.97 0 0 0
2.02124 341.36084 0 0 0
2.03005 342.73523 0 0 0
2.03886 343.74997 0 0 0
2.04767 343.50778 0 0 0
2.05647 343.50531 0 0 0
2.06528 345.22922 0 0 0
2.07409 346.18375 0 0 0
2.08289 346.69446 0 0 0
2.09170 346.47815 0 0 0
2.10051 346.82846 0 0 0
2.10932 347.27551 0 0 0
2.11812 348.15518 0 0 0
2.12693 349.17349 0 0 0
2.13574 350.07663 0 0 0
2.14455 351.11896 0 0 0
2.15335 351.00772 0 0 0
2.16216 350.1886 0 0 0
2.17097 350.31299 0 0 0
2.17977 351.80042 0 0 0
2.18858 351.91299 0 0 0
2.19739 351.12677 0 0 0
2.20620 352.32852 0 0 0
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2.22381 354.77426 0 0 0
2.23262 355.8176 0 0 0
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2.25023 357.22351 0 0 0
2.25904 357.4664 0 0 0
2.26785 357.46814 0 0 0
2.27665 357.39951 0 0 0
2.28546 356.65298 0 0 0
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2.30307 359.17435 0 0 0
2.31188 360.51266 0 0 0
2.32069 360.26947 0 0 0
2.32950 359.76367 0 0 0
2.33830 359.2244 0 0 0
2.34711 359.46732 0 0 0
2.35592 360.45773 0 0 0
2.36472 361.96167 0 0 0
2.37353 363.19568 0 0 0
2.38234 364.0394 0 0 0
2.39115 363.20151 0 0 0
2.39995 362.91592 0 0 0
2.40876 363.89404 0 0 0
2.41757 363.78766 0 0 0
2.42637 363.96603 0 0 0
2.43518 364.02866 0 0 0
2.44399 365.33795 0 0 0
2.45280 366.46179 0 0 0
2.46160 366.90051 0 0 0
2.47041 366.44138 0 0 0
2.47922 365.96628 0 0 0
2.48802 366.21744 0 0 0
2.49683 367.59796 0 0 0
2.50564 368.7764 0 0 0
2.51445 369.1759 0 0 0
2.52325 369.47137 0 0 0
2.53206 369.74707 0 0 0
2.54087 369.65222 0 0 0
2.54967 369.42609 0 0 0
2.55848 369.95389 0 0 0
2.56729 371.23621 0 0 0
2.57610 372.01105 0 0 0
2.58490 372.31183 0 0 0
2.59371 372.36957 0 0 0
2.60252 372.7038 0 0 0
2.61132 373.39127 0 0 0
2.62013 373.99442 0 0 0
2.62894 373.61493 0 0 0
2.63775 373.74933 0 0 0
2.64655 374.32623 0 0 0
2.65536 374.61526 0 0 0
2.66417 374.0386 0 0 0
2.67298 373.96805 0 0 0
2.68178 374.20212 0 0 0
2.69059 374.60272 0 0 0
2.69940 375.35428 0 0 0
2.70820 374.83011 0 0 0
2.71701 375.19678 0 0 0
2.72582 375.99225 0 0 0
2.73463 377.5824 0 0 0
2.74343 377.82452 0 0 0
2.75224 377.25769 0 0 0
2.76105 377.46182 0 0 0
2.76985 378.9715 386.024017 385.846856 0.00263872
2.77866 379.87149 383.517798 383.339892 0.00263247
2.78747 380.22607 381.600125 381.421466 0.00263001
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