#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241844.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_7241844
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             2020-10-21T15:05
_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                 94.6883(26)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8132(4)
_cell_length_b                   11.9681(6)
_cell_length_c                   4.23271(23)
_cell_measurement_pressure       1.184e7(19)
_cell_measurement_temperature    293
_cell_volume                     243.01(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.184e7(19)
_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    5.4075
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:05|clau1_027rietveld||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           2020-10-21T15:05
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    757.3(8), 437(3), -924(13), 2495(21), 6.047(6)e4, -1.4151(3)e5, 
    -1.51597(6)e6, 2.963162(18)e6, 1.987431(5)e7, -3.5144462(17)e7, 
    -1.55538675(18)e8, 2.59326041(28)e8, 7.8418561(6)e8, -1.257007300(26)e9, 
    -2.67325090(6)e9, 4.158728834(14)e9, 6.33987878(3)e9, -9.619850238(13)e9, 
    -1.0591081327(19)e10, 1.5721493143(24)e10, 1.242747235(6)e10, 
    -1.808398084(3)e10, -1.003039573(8)e10, 1.4330851165(30)e10, 
    5.30458867(6)e9, -7.451055668(17)e9, -1.655409655(10)e9, 
    2.288653008(13)e9, 2.3113289(11)e8, -3.1483797(5)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.022(23); 0:0:C(4,4) = 0.133(23); 
    0:0:C(6,-2) = -0.143(30); 0:0:C(2,-2) = 0.050(14); 0:0:C(4,-4) = -0.152(20); 
    0:0:C(2,2) = 0.561(16); 0:0:C(4,0) = -0.319(17); 0:0:C(6,-6) = -0.125(29); 
    0:0:C(6,4) = -0.027(26); 0:0:C(4,2) = -0.261(22); 0:0:C(6,2) = -0.213(28); 
    0:0:C(6,-4) = 0.155(22); 0:0:C(6,0) = -0.029(24); 0:0:C(2,0) = -0.411(15); 
    0:0:C(4,-2) = -0.195(20); 
;
_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
    5.92(32)e3, -9.9(5)e2, 43.6(21), 1.63(28), 10(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        0.00778
_pd_proc_ls_prof_wR_expected     0.03584
_pd_proc_ls_prof_wR_factor       0.01282
_refine_ls_goodness_of_fit_all   0.364
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.04996
_refine_ls_shift/su_max          0.0018
_refine_ls_wR_factor_obs         0.01284
_reflns_d_resolution_high        1.061
_reflns_d_resolution_low         5.984
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             211
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_027rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        243.011(13)
_cod_database_code               7241844
_refine_ls_r_f_factor            0.02898
_gsas_proc_ls_prof_r_b_factor    0.01511
_gsas_proc_ls_prof_wr_b_factor   0.02650
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 0.2774(8) 0.08967(29) 0.0646(6) 1.000 Uiso 0.0132(15) 4
As2 As 0.3342(6) 0.35738(31) 0.0212(6) 1.000 Uiso 0.0132 4
O3 O 0.4432(26) 0.2206(4) 0.132(5) 1.000 Uiso 0.0132 4
O4 O 0.6701(17) 0.4064(13) 0.1540(12) 1.000 Uiso 0.0132 4
O5 O -0.0690(18) 0.1245(20) 0.1315(13) 1.000 Uiso 0.0132 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 103.0(8) 1_555 1_555 4_454 yes
O3 As1 O5 100.6(9) 1_555 1_555 1_555 yes
O4 As1 O5 87.0(3) 4_454 1_555 1_555 yes
O3 As2 O4 88.8(6) 1_555 1_555 1_555 yes
O3 As2 O5 105.4(13) 1_555 1_555 4_554 yes
O4 As2 O5 87.2(3) 1_555 1_555 4_554 yes
As1 O3 As2 131.0(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.4(4) 4_555 1_555 1_555 yes
As1 O5 As2 120.3(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 1.771(4) 1_555 1_555 yes
As1 O4 1.773(4) 1_555 4_454 yes
As1 O5 1.764(4) 1_555 1_555 yes
As2 O3 1.769(4) 1_555 1_555 yes
As2 O4 1.768(4) 1_555 1_555 yes
As2 O5 1.764(3) 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 103.25751 0 0 0
0.01321 102.28456 0 0 0
0.02202 103.04376 0 0 0
0.03083 104.61001 0 0 0
0.03963 107.46778 0 0 0
0.04844 107.33276 0 0 0
0.05725 106.83067 0 0 0
0.06605 104.47218 0 0 0
0.07486 103.87454 0 0 0
0.08367 104.07042 0 0 0
0.09248 107.67664 0 0 0
0.10128 107.97104 0 0 0
0.11009 107.52776 0 0 0
0.11890 107.38968 0 0 0
0.12770 108.15184 0 0 0
0.13651 107.63982 0 0 0
0.14532 105.63305 0 0 0
0.15413 105.54679 0 0 0
0.16293 107.08823 0 0 0
0.17174 106.32034 0 0 0
0.18055 104.55627 0 0 0
0.18935 105.25639 0 0 0
0.19816 107.38245 0 0 0
0.20697 107.66943 0 0 0
0.21578 106.0635 0 0 0
0.22458 105.86882 0 0 0
0.23339 105.44197 0 0 0
0.24220 105.73789 0 0 0
0.25100 105.78696 0 0 0
0.25981 106.6093 0 0 0
0.26862 107.86678 0 0 0
0.27743 109.78008 0 0 0
0.28623 109.34679 0 0 0
0.29504 108.70036 0 0 0
0.30385 108.51204 0 0 0
0.31265 109.48978 0 0 0
0.32146 110.99658 0 0 0
0.33027 110.71258 0 0 0
0.33908 109.79755 0 0 0
0.34788 109.45529 0 0 0
0.35669 109.56208 0 0 0
0.36550 110.20644 0 0 0
0.37430 109.36295 0 0 0
0.38311 109.63167 0 0 0
0.39192 109.81776 0 0 0
0.40073 109.7919 0 0 0
0.40953 110.57158 0 0 0
0.41834 111.16167 0 0 0
0.42715 111.48033 0 0 0
0.43595 110.63615 0 0 0
0.44476 109.94481 0 0 0
0.45357 110.09104 0 0 0
0.46238 110.25334 0 0 0
0.47118 110.46773 0 0 0
0.47999 110.62341 0 0 0
0.48880 110.1347 0 0 0
0.49760 108.91467 0 0 0
0.50641 108.44211 0 0 0
0.51522 108.06131 0 0 0
0.52403 108.97404 0 0 0
0.53283 109.56189 0 0 0
0.54164 110.5862 0 0 0
0.55045 110.69359 0 0 0
0.55926 111.81046 0 0 0
0.56806 111.32826 0 0 0
0.57687 110.76145 0 0 0
0.58568 110.87108 0 0 0
0.59448 110.93934 0 0 0
0.60329 111.08036 0 0 0
0.61210 110.4327 0 0 0
0.62091 110.36536 0 0 0
0.62971 110.2319 0 0 0
0.63852 111.36856 0 0 0
0.64733 111.12677 0 0 0
0.65613 110.2448 0 0 0
0.66494 109.70839 0 0 0
0.67375 110.81445 0 0 0
0.68256 111.0239 0 0 0
0.69136 110.55878 0 0 0
0.70017 110.47836 0 0 0
0.70898 111.85857 0 0 0
0.71778 112.24808 0 0 0
0.72659 112.06478 0 0 0
0.73540 110.85984 0 0 0
0.74421 110.53892 0 0 0
0.75301 110.09089 0 0 0
0.76182 110.25092 0 0 0
0.77063 111.44897 0 0 0
0.77943 113.15509 0 0 0
0.78824 113.2307 0 0 0
0.79705 112.26369 0 0 0
0.80586 111.54126 0 0 0
0.81466 112.26803 0 0 0
0.82347 112.29743 0 0 0
0.83228 113.69966 0 0 0
0.84108 114.28371 0 0 0
0.84989 114.58829 0 0 0
0.85870 113.31747 0 0 0
0.86751 112.67747 0 0 0
0.87631 113.72259 0 0 0
0.88512 115.33119 0 0 0
0.89393 116.98262 0 0 0
0.90273 118.63271 0 0 0
0.91154 120.44866 0 0 0
0.92035 120.91088 0 0 0
0.92916 122.02781 0 0 0
0.93796 122.56741 0 0 0
0.94677 124.8516 0 0 0
0.95558 126.64626 0 0 0
0.96438 129.17378 0 0 0
0.97319 130.28075 0 0 0
0.98200 132.58113 0 0 0
0.99081 135.88786 0 0 0
0.99961 139.76718 0 0 0
1.00842 143.18291 0 0 0
1.01723 145.39932 0 0 0
1.02604 146.8894 0 0 0
1.03484 154.03857 0 0 0
1.04365 163.49516 0 0 0
1.05246 172.45256 0 0 0
1.06126 180.01846 0 0 0
1.07007 190.89146 0 0 0
1.07888 194.37753 0 0 0
1.08769 197.18446 0 0 0
1.09649 203.45024 0 0 0
1.10530 210.35477 0 0 0
1.11411 215.97935 0 0 0
1.12291 221.59196 0 0 0
1.13172 228.1507 0 0 0
1.14053 232.686 0 0 0
1.14934 235.81601 0 0 0
1.15814 237.47995 0 0 0
1.16695 238.82237 0 0 0
1.17576 240.21658 0 0 0
1.18456 242.41074 0 0 0
1.19337 244.56934 0 0 0
1.20218 246.9158 0 0 0
1.21099 248.51933 0 0 0
1.21979 251.13104 0 0 0
1.22860 252.92458 0 0 0
1.23741 255.75458 0 0 0
1.24621 257.92456 0 0 0
1.25502 260.04944 0 0 0
1.26383 261.54324 0 0 0
1.27264 262.76538 0 0 0
1.28144 265.32254 0 0 0
1.29025 266.69379 0 0 0
1.29906 267.98752 0 0 0
1.30786 269.71976 0 0 0
1.31667 272.25967 0 0 0
1.32548 273.70288 0 0 0
1.33429 274.82208 0 0 0
1.34309 275.72577 0 0 0
1.35190 277.61392 0 0 0
1.36071 279.75186 0 0 0
1.36951 281.75839 0 0 0
1.37832 282.03479 0 0 0
1.38713 283.26971 0 0 0
1.39594 283.76291 0 0 0
1.40474 284.95508 0 0 0
1.41355 286.50079 0 0 0
1.42236 288.03024 0 0 0
1.43116 289.67349 0 0 0
1.43997 289.71457 0 0 0
1.44878 290.936 0 0 0
1.45759 291.66403 0 0 0
1.46639 292.88467 0 0 0
1.47520 293.37772 0 0 0
1.48401 294.45203 0 0 0
1.49281 296.29123 0 0 0
1.50162 297.69376 0 0 0
1.51043 298.6781 0 0 0
1.51924 299.50766 0 0 0
1.52804 300.67572 0 0 0
1.53685 302.27707 0 0 0
1.54566 303.11041 0 0 0
1.55446 303.87143 0 0 0
1.56327 303.9455 0 0 0
1.57208 306.28845 0 0 0
1.58089 307.74057 0 0 0
1.58969 307.875 0 0 0
1.59850 308.00458 0 0 0
1.60731 308.28177 0 0 0
1.61612 309.05713 0 0 0
1.62492 309.71786 0 0 0
1.63373 311.02435 0 0 0
1.64254 312.06589 0 0 0
1.65134 312.84961 0 0 0
1.66015 313.45169 0 0 0
1.66896 313.76746 0 0 0
1.67777 314.03809 0 0 0
1.68657 313.93594 0 0 0
1.69538 314.65311 0 0 0
1.70419 315.94135 0 0 0
1.71299 318.8309 0 0 0
1.72180 320.03204 0 0 0
1.73061 320.31155 0 0 0
1.73942 319.77536 0 0 0
1.74822 319.35541 0 0 0
1.75703 320.02762 0 0 0
1.76584 320.82056 0 0 0
1.77464 322.56512 0 0 0
1.78345 323.95938 0 0 0
1.79226 325.57004 0 0 0
1.80107 325.59012 0 0 0
1.80987 324.59888 0 0 0
1.81868 324.34683 0 0 0
1.82749 325.85944 0 0 0
1.83629 327.63834 0 0 0
1.84510 328.47742 0 0 0
1.85391 329.22858 0 0 0
1.86272 330.00455 0 0 0
1.87152 330.50693 0 0 0
1.88033 332.44104 0 0 0
1.88914 333.13776 0 0 0
1.89794 333.77802 0 0 0
1.90675 334.47275 0 0 0
1.91556 336.08167 0 0 0
1.92437 336.1452 0 0 0
1.93317 335.62662 0 0 0
1.94198 335.48459 0 0 0
1.95079 336.50916 0 0 0
1.95959 337.10327 0 0 0
1.96840 337.90314 0 0 0
1.97721 339.06592 0 0 0
1.98602 340.33267 0 0 0
1.99482 341.91568 0 0 0
2.00363 342.00226 0 0 0
2.01244 342.20728 0 0 0
2.02124 342.00589 0 0 0
2.03005 341.97958 0 0 0
2.03886 343.23569 0 0 0
2.04767 345.56543 0 0 0
2.05647 346.79456 0 0 0
2.06528 346.13782 0 0 0
2.07409 346.24292 0 0 0
2.08289 346.51593 0 0 0
2.09170 346.80508 0 0 0
2.10051 347.52463 0 0 0
2.10932 347.57547 0 0 0
2.11812 347.24048 0 0 0
2.12693 347.13272 0 0 0
2.13574 347.87076 0 0 0
2.14455 349.76663 0 0 0
2.15335 351.41046 0 0 0
2.16216 351.70636 0 0 0
2.17097 351.5181 0 0 0
2.17977 352.39886 0 0 0
2.18858 352.99017 0 0 0
2.19739 354.20401 0 0 0
2.20620 354.75183 0 0 0
2.21500 354.72 0 0 0
2.22381 355.02557 0 0 0
2.23262 356.60208 0 0 0
2.24142 357.60806 0 0 0
2.25023 356.7478 0 0 0
2.25904 356.40326 0 0 0
2.26785 357.11212 364.646229 364.625988 0.002800241
2.27665 358.28284 362.698649 362.678301 0.002791091
2.28546 358.84436 361.187004 361.166548 0.002786723
2.29427 359.31766 360.056678 360.036113 0.002783053
2.30307 359.31354 359.25816 359.237484 0.002783085
2.31188 359.11426 358.748304 358.725973 0.002784629
2.32069 359.65344 358.483698 358.461248 0.002780454
2.32950 360.80905 358.429605 358.407037 0.002771549
2.33830 361.52768 358.553499 358.530812 0.00276604
2.34711 361.89575 358.826295 358.803487 0.002763227
2.35592 362.07779 359.222066 359.199136 0.002761837
2.36472 362.12479 359.717811 359.694759 0.002761479
2.37353 361.90204 360.293142 360.269966 0.002763179
2.38234 362.85773 360.930158 360.906857 0.002755901
2.39115 364.10849 361.613134 361.589707 0.002746434
2.39995 364.4902 362.328386 362.304832 0.002743558
2.40876 364.72833 363.064071 363.040389 0.002741767
2.41757 364.42349 363.810012 363.786201 0.00274406
2.42637 365.33829 364.557535 364.533593 0.002737189
2.43518 366.72586 365.299365 365.275292 0.002726833
2.44399 366.93301 366.029418 366.005212 0.002725293
2.45280 367.04825 366.742715 366.718376 0.002724437
2.46160 367.13498 367.435298 367.410824 0.002723794
2.47041 368.18799 368.104023 368.079412 0.002716004
2.47922 368.80344 368.746609 368.721861 0.002711471
2.48802 368.76987 369.361383 369.336496 0.002711718
2.49683 368.82993 369.947349 369.922322 0.002711277
2.50564 368.72052 370.503981 370.478814 0.002712081
2.51445 369.36874 371.031244 371.005933 0.002707322
2.52325 370.19662 371.529483 371.504029 0.002701267
2.53206 371.0592 371.999379 371.97378 0.002694988
2.54087 371.19489 372.4419 372.416155 0.002694003
2.54967 371.49881 372.858245 372.832352 0.002691799
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