#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241828.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_7241828
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             2020-10-21T11:06
_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                 94.604(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0748(6)
_cell_length_b                   12.42717(21)
_cell_length_c                   4.4031(4)
_cell_measurement_pressure       3.74e6(6)
_cell_measurement_temperature    293
_cell_volume                     276.79(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         3.74e6(6)
_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    4.7477
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T11:06|clau1_008rietveld||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           2020-10-21T11:06
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 15 terms:
    714.7(23), 327(11), 10(4)e1, 2.6(8)e2, 3.24(22)e3, -3.06(17)e3, 
    -3.146(30)e4, 1.332(3)e4, 1.0207(14)e5, -2.602(15)e4, -1.5507(27)e5, 
    2.289(12)e4, 1.1276(30)e5, -7.44(17)e3, -3.17(3)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.463(23); 0:0:C(4,4) = 0.931(31); 
    0:0:C(6,-2) = 0.142(31); 0:0:C(2,-2) = 0.344(17); 0:0:C(4,-4) = 0.252(22); 
    0:0:C(2,2) = 0.838(18); 0:0:C(4,0) = 0.413(28); 0:0:C(6,-6) = -0.388(31); 
    0:0:C(6,4) = 0.208(29); 0:0:C(4,2) = -0.135(22); 0:0:C(6,2) = 0.204(26); 
    0:0:C(6,-4) = 0.040(26); 0:0:C(6,0) = 0.43(3); 0:0:C(2,0) = 0.693(20); 
    0:0:C(4,-2) = -0.146(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
    8.6(7)e2, -132(11), 6.4(5), 1.14(12), 4(3), 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        0.02554
_pd_proc_ls_prof_wR_expected     0.03485
_pd_proc_ls_prof_wR_factor       0.04150
_refine_ls_goodness_of_fit_all   1.217
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_R_Fsqd_factor         0.14350
_refine_ls_shift/su_max          0.0046
_refine_ls_wR_factor_obs         0.04184
_reflns_d_resolution_high        1.150
_reflns_d_resolution_low         6.214
_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             191
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_008rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        276.787(17)
_cod_database_code               7241828
_refine_ls_r_f_factor            0.09127
_gsas_proc_ls_prof_r_b_factor    0.05052
_gsas_proc_ls_prof_wr_b_factor   0.07331
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 0.2555(16) 0.09360(24) 0.0406(8) 1.000 Uiso 0.0195(16) 4
As2 As 0.3461(11) 0.35571(29) 0.0093(8) 1.000 Uiso 0.0195 4
O3 O 0.412(4) 0.2200(7) 0.079(4) 1.000 Uiso 0.0195 4
O4 O 0.641(4) 0.4192(18) 0.1410(27) 1.000 Uiso 0.0195 4
O5 O -0.032(4) 0.1527(20) 0.148(4) 1.000 Uiso 0.0195 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 106.2(10) 1_555 1_555 4_454 yes
O3 As1 O5 88.8(11) 1_555 1_555 1_555 yes
O4 As1 O5 95.2(8) 4_454 1_555 1_555 yes
O3 As2 O4 103.3(10) 1_555 1_555 1_555 yes
O3 As2 O5 91.5(13) 1_555 1_555 4_554 yes
O4 As2 O5 88.5(7) 1_555 1_555 4_554 yes
As1 O3 As2 140.1(12) 1_555 1_555 1_555 yes
As1 O4 As2 118.7(8) 4_555 1_555 1_555 yes
As1 O5 As2 126.0(11) 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 1.762(10) 1_555 1_555 yes
As1 O4 1.815(9) 1_555 4_454 yes
As1 O5 1.734(11) 1_555 1_555 yes
As2 O3 1.743(10) 1_555 1_555 yes
As2 O4 1.749(11) 1_555 1_555 yes
As2 O5 1.755(10) 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 98.76059 0 0 0
0.01320 97.491005 0 0 0
0.02201 99.826309 0 0 0
0.03081 102.26284 0 0 0
0.03961 102.86649 0 0 0
0.04841 103.11127 0 0 0
0.05721 103.6086 0 0 0
0.06602 104.90591 0 0 0
0.07482 106.58317 0 0 0
0.08362 107.38524 0 0 0
0.09242 105.72556 0 0 0
0.10122 104.7738 0 0 0
0.11003 105.42298 0 0 0
0.11883 106.61492 0 0 0
0.12763 106.14854 0 0 0
0.13643 106.43369 0 0 0
0.14523 105.14165 0 0 0
0.15404 103.34255 0 0 0
0.16284 101.83015 0 0 0
0.17164 101.33101 0 0 0
0.18044 102.42886 0 0 0
0.18925 103.71058 0 0 0
0.19805 106.25275 0 0 0
0.20685 107.57556 0 0 0
0.21565 106.39062 0 0 0
0.22445 105.38878 0 0 0
0.23326 105.24754 0 0 0
0.24206 106.81343 0 0 0
0.25086 106.08336 0 0 0
0.25966 107.98292 0 0 0
0.26846 110.44847 0 0 0
0.27727 110.77061 0 0 0
0.28607 108.07317 0 0 0
0.29487 106.91381 0 0 0
0.30367 107.27669 0 0 0
0.31248 107.63299 0 0 0
0.32128 108.01053 0 0 0
0.33008 107.33631 0 0 0
0.33888 106.731 0 0 0
0.34768 107.10593 0 0 0
0.35649 108.2179 0 0 0
0.36529 109.00163 0 0 0
0.37409 109.63616 0 0 0
0.38289 109.90151 0 0 0
0.39169 109.54728 0 0 0
0.40050 109.47192 0 0 0
0.40930 109.97954 0 0 0
0.41810 110.38419 0 0 0
0.42690 109.67699 0 0 0
0.43570 109.14468 0 0 0
0.44451 109.67091 0 0 0
0.45331 109.84022 0 0 0
0.46211 109.89851 0 0 0
0.47091 108.32319 0 0 0
0.47972 108.83408 0 0 0
0.48852 108.06983 0 0 0
0.49732 107.98099 0 0 0
0.50612 108.30836 0 0 0
0.51492 108.82126 0 0 0
0.52373 109.29356 0 0 0
0.53253 109.32123 0 0 0
0.54133 108.88995 0 0 0
0.55013 108.84437 0 0 0
0.55893 108.61163 0 0 0
0.56774 108.89575 0 0 0
0.57654 108.19724 0 0 0
0.58534 107.81487 0 0 0
0.59414 107.65988 0 0 0
0.60295 107.965 0 0 0
0.61175 109.0432 0 0 0
0.62055 108.85032 0 0 0
0.62935 108.75168 0 0 0
0.63815 107.74306 0 0 0
0.64696 107.80807 0 0 0
0.65576 108.29897 0 0 0
0.66456 108.65636 0 0 0
0.67336 108.19984 0 0 0
0.68216 108.52702 0 0 0
0.69097 109.02901 0 0 0
0.69977 109.40594 0 0 0
0.70857 109.9277 0 0 0
0.71737 110.4421 0 0 0
0.72617 110.15372 0 0 0
0.73498 110.68184 0 0 0
0.74378 111.45992 0 0 0
0.75258 111.68642 0 0 0
0.76138 110.83942 0 0 0
0.77019 110.6117 0 0 0
0.77899 110.28368 0 0 0
0.78779 111.23403 0 0 0
0.79659 111.72392 0 0 0
0.80539 111.36301 0 0 0
0.81420 110.32693 0 0 0
0.82300 110.51771 0 0 0
0.83180 111.10314 0 0 0
0.84060 111.33791 0 0 0
0.84940 112.33342 0 0 0
0.85821 114.06413 0 0 0
0.86701 115.82854 0 0 0
0.87581 116.42042 0 0 0
0.88461 117.14435 0 0 0
0.89342 118.48019 0 0 0
0.90222 119.55003 0 0 0
0.91102 119.95261 0 0 0
0.91982 120.65401 0 0 0
0.92862 121.73213 0 0 0
0.93743 122.47989 0 0 0
0.94623 123.33062 0 0 0
0.95503 124.194 0 0 0
0.96383 128.13074 0 0 0
0.97263 133.18138 0 0 0
0.98144 132.86079 0 0 0
0.99024 130.36472 0 0 0
0.99904 131.00726 0 0 0
1.00784 135.46729 0 0 0
1.01664 142.24783 0 0 0
1.02545 145.34514 0 0 0
1.03425 151.19429 0 0 0
1.04305 157.65028 0 0 0
1.05185 169.18776 0 0 0
1.06066 173.4944 0 0 0
1.06946 185.80029 0 0 0
1.07826 192.17401 0 0 0
1.08706 197.63837 0 0 0
1.09586 201.25992 0 0 0
1.10467 206.95595 0 0 0
1.11347 215.50258 0 0 0
1.12227 221.95793 0 0 0
1.13107 227.60138 0 0 0
1.13987 231.25673 0 0 0
1.14868 233.57449 0 0 0
1.15748 236.49123 0 0 0
1.16628 239.18607 0 0 0
1.17508 243.04272 0 0 0
1.18389 244.97415 0 0 0
1.19269 247.70538 0 0 0
1.20149 249.80717 0 0 0
1.21029 252.36139 0 0 0
1.21909 253.75842 0 0 0
1.22790 254.92802 0 0 0
1.23670 256.52209 0 0 0
1.24550 258.16003 0 0 0
1.25430 260.90613 0 0 0
1.26310 263.33713 0 0 0
1.27191 265.56671 0 0 0
1.28071 267.67642 0 0 0
1.28951 268.68146 0 0 0
1.29831 270.20959 0 0 0
1.30711 270.93851 0 0 0
1.31592 272.78461 0 0 0
1.32472 273.80264 0 0 0
1.33352 276.28949 0 0 0
1.34232 277.73019 0 0 0
1.35113 279.82663 0 0 0
1.35993 282.61234 0 0 0
1.36873 284.17493 0 0 0
1.37753 285.04501 0 0 0
1.38633 285.24146 0 0 0
1.39514 286.94547 0 0 0
1.40394 288.07761 0 0 0
1.41274 288.55231 0 0 0
1.42154 288.44891 0 0 0
1.43034 289.75494 0 0 0
1.43915 291.23264 0 0 0
1.44795 292.92209 0 0 0
1.45675 294.7894 0 0 0
1.46555 295.31714 0 0 0
1.47436 295.7496 0 0 0
1.48316 296.40161 0 0 0
1.49196 298.10876 0 0 0
1.50076 299.33853 0 0 0
1.50956 300.30789 0 0 0
1.51837 302.76239 0 0 0
1.52717 304.99799 0 0 0
1.53597 307.16232 0 0 0
1.54477 307.026 0 0 0
1.55357 306.96176 0 0 0
1.56238 306.59689 0 0 0
1.57118 307.91653 0 0 0
1.57998 309.81442 0 0 0
1.58878 311.05304 0 0 0
1.59758 311.73618 0 0 0
1.60639 311.98611 0 0 0
1.61519 312.03632 0 0 0
1.62399 313.00568 0 0 0
1.63279 313.284 0 0 0
1.64160 314.36096 0 0 0
1.65040 315.9111 0 0 0
1.65920 317.05917 0 0 0
1.66800 317.76556 0 0 0
1.67680 318.68094 0 0 0
1.68561 318.76825 0 0 0
1.69441 318.57559 0 0 0
1.70321 319.22559 0 0 0
1.71201 320.57373 0 0 0
1.72081 320.97684 0 0 0
1.72962 321.03839 0 0 0
1.73842 321.62296 0 0 0
1.74722 323.24451 0 0 0
1.75602 325.55862 0 0 0
1.76483 326.72693 0 0 0
1.77363 327.09296 0 0 0
1.78243 327.11847 0 0 0
1.79123 327.48141 0 0 0
1.80003 328.47958 0 0 0
1.80884 330.30389 0 0 0
1.81764 330.85666 0 0 0
1.82644 329.80994 0 0 0
1.83524 330.08749 0 0 0
1.84404 331.16617 0 0 0
1.85285 331.7153 0 0 0
1.86165 332.41272 0 0 0
1.87045 333.89508 0 0 0
1.87925 335.49036 0 0 0
1.88805 336.40292 0 0 0
1.89686 336.93503 0 0 0
1.90566 339.16925 0 0 0
1.91446 340.2222 0 0 0
1.92326 339.86151 0 0 0
1.93207 339.39539 0 0 0
1.94087 340.02191 0 0 0
1.94967 340.34976 0 0 0
1.95847 340.80933 0 0 0
1.96727 341.73273 0 0 0
1.97608 342.0853 0 0 0
1.98488 342.19113 0 0 0
1.99368 342.39941 0 0 0
2.00248 344.01041 0 0 0
2.01128 344.70047 0 0 0
2.02009 344.38907 0 0 0
2.02889 344.37286 0 0 0
2.03769 345.36533 0 0 0
2.04649 346.97678 0 0 0
2.05530 347.60809 0 0 0
2.06410 348.62317 0 0 0
2.07290 349.4213 0 0 0
2.08170 349.96738 0 0 0
2.09050 350.12329 0 0 0
2.09931 350.15155 0 0 0
2.10811 350.44955 0 0 0
2.11691 351.09894 0 0 0
2.12571 352.16278 0 0 0
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2.14332 352.41443 0 0 0
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2.17852 354.3428 0 0 0
2.18733 354.87589 0 0 0
2.19613 355.89639 0 0 0
2.20493 358.0842 0 0 0
2.21373 358.90005 0 0 0
2.22254 359.3038 0 0 0
2.23134 359.13422 0 0 0
2.24014 359.70081 0 0 0
2.24894 360.46198 0 0 0
2.25774 360.77127 0 0 0
2.26655 360.32474 0 0 0
2.27535 360.62903 0 0 0
2.28415 360.87234 0 0 0
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2.30175 361.25479 0 0 0
2.31056 362.28159 0 0 0
2.31936 363.48425 0 0 0
2.32816 363.57581 0 0 0
2.33696 363.61603 0 0 0
2.34576 364.94513 0 0 0
2.35457 366.28958 0 0 0
2.36337 367.44955 0 0 0
2.37217 366.66528 0 0 0
2.38097 365.78012 0 0 0
2.38978 365.89655 0 0 0
2.39858 367.017 0 0 0
2.40738 367.67709 0 0 0
2.41618 367.78226 0 0 0
2.42498 368.19437 0 0 0
2.43379 369.0502 0 0 0
2.44259 370.12698 0 0 0
2.45139 370.03052 0 0 0
2.46019 369.85385 0 0 0
2.46899 369.83105 0 0 0
2.47780 370.13846 0 0 0
2.48660 370.35193 0 0 0
2.49540 371.02731 0 0 0
2.50420 371.66895 0 0 0
2.51301 372.81418 0 0 0
2.52181 374.14636 0 0 0
2.53061 375.19543 0 0 0
2.53941 375.40857 0 0 0
2.54821 375.49362 0 0 0
2.55702 375.63721 0 0 0
2.56582 376.17502 0 0 0
2.57462 376.78418 0 0 0
2.58342 377.32831 0 0 0
2.59222 377.17648 0 0 0
2.60103 377.17957 0 0 0
2.60983 377.67828 0 0 0
2.61863 378.927 380.177675 380.140092 0.00263903
2.62743 379.5715 380.577912 380.540046 0.00263455
2.63624 379.74872 380.964683 380.92653 0.00263332
2.64504 379.47183 381.338717 381.300273 0.00263524
2.65384 379.03369 381.700755 381.662017 0.00263829
2.66264 378.49081 382.051476 382.01244 0.00264207
2.67144 378.31015 382.391547 382.352211 0.00264333
2.68025 379.76028 382.721604 382.681963 0.00263324
2.68905 381.58536 383.042291 383.002341 0.00262065
2.69785 382.06821 383.354197 383.313936 0.00261733
2.70665 381.51041 383.6579 383.617323 0.00262116
2.71545 381.65747 383.953965 383.913067 0.00262015
2.72426 382.19562 384.242916 384.201694 0.00261646
2.73306 382.92172 384.525291 384.483741 0.0026115
2.74186 383.61261 384.801579 384.759697 0.0026068
2.75066 383.50644 385.072261 385.030043 0.00260752
2.75946 383.22885 385.337789 385.29523 0.00260941
2.76827 383.39136 385.598624 385.555719 0.0026083
2.77707 384.2182 385.855182 385.811928 0.00260269
2.78587 385.14206 386.107871 386.064263 0.00259644
2.79467 386.02927 386.357081 386.313114 0.00259048
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