#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241825.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_7241825
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             2020-10-21T10:56
_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                 94.413(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2379(4)
_cell_length_b                   12.75457(17)
_cell_length_c                   4.49625(22)
_cell_measurement_pressure       9.6e5(5)
_cell_measurement_temperature    293
_cell_volume                     299.49(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         9.6e5(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    4.3878
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:56|clau1_004rietveld||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           2020-10-21T10:56
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 20 terms:
    695.9(13), 307(7), -613(21), 1.40(7)e3, 1.686(8)e4, -2.204(18)e4, 
    -1.5080(7)e5, 1.4223(6)e5, 6.4095(8)e5, -4.6847(18)e5, -1.507328(26)e6, 
    8.4506(8)e5, 2.07054(7)e6, -8.1739(11)e5, -1.64906(10)e6, 
    3.4920(20)e5, 7.0179(4)e5, 5.48(11)e3, -1.2237(12)e5, -3.551(23)e4, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.881(15); 0:0:C(6,6) = 0.383(13); 
    0:0:C(6,-2) = 0.054(16); 0:0:C(2,-2) = 0.399(9); 0:0:C(4,-4) = 0.208(12); 
    0:0:C(2,2) = 0.707(9); 0:0:C(4,0) = 0.083(13); 0:0:C(6,-6) = -0.289(17); 
    0:0:C(6,4) = -0.007(18); 0:0:C(4,2) = 0.054(13); 0:0:C(6,2) = 0.009(15); 
    0:0:C(6,-4) = 0.005(15); 0:0:C(6,0) = -0.105(16); 0:0:C(2,0) = 0.505(11); 
    0:0:C(4,-2) = -0.024(12); 
;
_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
    4.8(4)e2, -70(6), 3.90(29), 60.49(9), -5.4(22), 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        0.01579
_pd_proc_ls_prof_wR_expected     0.03545
_pd_proc_ls_prof_wR_factor       0.02487
_refine_ls_goodness_of_fit_all   0.718
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.10166
_refine_ls_shift/su_max          0.0006
_refine_ls_wR_factor_obs         0.02508
_reflns_d_resolution_high        1.184
_reflns_d_resolution_low         6.377
_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_004rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        299.489(10)
_cod_database_code               7241825
_refine_ls_r_f_factor            0.05325
_gsas_proc_ls_prof_r_b_factor    0.02574
_gsas_proc_ls_prof_wr_b_factor   0.03652
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 0.2580(8) 0.09841(15) 0.0498(4) 1.000 Uiso 0.0110(10) 4
As2 As 0.3509(6) 0.35202(16) 0.0071(4) 1.000 Uiso 0.0110 4
O3 O 0.4171(25) 0.2188(4) 0.0871(25) 1.000 Uiso 0.0110 4
O4 O 0.6589(17) 0.3967(8) 0.1633(14) 1.000 Uiso 0.0110 4
O5 O -0.0485(17) 0.1424(10) 0.1382(16) 1.000 Uiso 0.0110 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 99.4(5) 1_555 1_555 4_454 yes
O3 As1 O5 97.7(6) 1_555 1_555 1_555 yes
O4 As1 O5 90.4(4) 4_454 1_555 1_555 yes
O3 As2 O4 93.9(5) 1_555 1_555 1_555 yes
O3 As2 O5 99.3(6) 1_555 1_555 4_554 yes
O4 As2 O5 91.7(4) 1_555 1_555 4_554 yes
As1 O3 As2 137.8(7) 1_555 1_555 1_555 yes
As1 O4 As2 125.3(5) 4_555 1_555 1_555 yes
As1 O5 As2 124.0(6) 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 1.749(6) 1_555 1_555 yes
As1 O4 1.776(5) 1_555 4_454 yes
As1 O5 1.774(6) 1_555 1_555 yes
As2 O3 1.766(6) 1_555 1_555 yes
As2 O4 1.802(6) 1_555 1_555 yes
As2 O5 1.780(6) 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 106.2352 0 0 0
0.01320 103.66692 0 0 0
0.02201 103.10173 0 0 0
0.03081 103.21276 0 0 0
0.03961 102.09218 0 0 0
0.04841 101.90839 0 0 0
0.05721 102.79491 0 0 0
0.06602 106.1789 0 0 0
0.07482 107.79392 0 0 0
0.08362 108.78307 0 0 0
0.09242 106.40212 0 0 0
0.10122 104.48788 0 0 0
0.11003 103.63107 0 0 0
0.11883 103.30737 0 0 0
0.12763 103.66911 0 0 0
0.13643 103.92597 0 0 0
0.14523 103.18611 0 0 0
0.15404 103.12768 0 0 0
0.16284 103.66429 0 0 0
0.17164 104.91698 0 0 0
0.18044 104.96548 0 0 0
0.18925 105.62775 0 0 0
0.19805 105.63298 0 0 0
0.20685 105.53353 0 0 0
0.21565 106.20969 0 0 0
0.22445 107.83527 0 0 0
0.23326 108.79157 0 0 0
0.24206 110.05354 0 0 0
0.25086 111.23485 0 0 0
0.25966 111.51656 0 0 0
0.26846 110.24506 0 0 0
0.27727 110.72678 0 0 0
0.28607 110.8372 0 0 0
0.29487 109.27177 0 0 0
0.30367 109.04932 0 0 0
0.31248 110.17182 0 0 0
0.32128 110.60157 0 0 0
0.33008 111.12637 0 0 0
0.33888 111.19029 0 0 0
0.34768 111.93987 0 0 0
0.35649 111.08657 0 0 0
0.36529 111.62537 0 0 0
0.37409 111.94528 0 0 0
0.38289 113.17075 0 0 0
0.39169 111.88346 0 0 0
0.40050 111.24974 0 0 0
0.40930 111.93372 0 0 0
0.41810 112.69264 0 0 0
0.42690 111.67559 0 0 0
0.43570 111.74618 0 0 0
0.44451 112.10072 0 0 0
0.45331 111.92036 0 0 0
0.46211 110.55984 0 0 0
0.47091 108.87592 0 0 0
0.47972 108.57214 0 0 0
0.48852 109.17404 0 0 0
0.49732 109.57142 0 0 0
0.50612 109.06885 0 0 0
0.51492 110.56882 0 0 0
0.52373 111.01385 0 0 0
0.53253 111.58955 0 0 0
0.54133 112.35855 0 0 0
0.55013 111.82593 0 0 0
0.55893 109.93787 0 0 0
0.56774 109.47234 0 0 0
0.57654 109.17015 0 0 0
0.58534 109.74603 0 0 0
0.59414 109.32787 0 0 0
0.60295 109.62469 0 0 0
0.61175 110.58192 0 0 0
0.62055 110.8735 0 0 0
0.62935 109.62521 0 0 0
0.63815 108.80019 0 0 0
0.64696 109.19581 0 0 0
0.65576 110.15353 0 0 0
0.66456 110.76132 0 0 0
0.67336 111.40591 0 0 0
0.68216 110.98885 0 0 0
0.69097 111.25455 0 0 0
0.69977 111.01904 0 0 0
0.70857 111.66063 0 0 0
0.71737 110.78084 0 0 0
0.72617 110.54913 0 0 0
0.73498 110.60668 0 0 0
0.74378 111.40248 0 0 0
0.75258 112.31097 0 0 0
0.76138 112.56553 0 0 0
0.77019 111.83414 0 0 0
0.77899 111.68676 0 0 0
0.78779 111.45267 0 0 0
0.79659 112.23576 0 0 0
0.80539 112.85327 0 0 0
0.81420 113.71081 0 0 0
0.82300 113.90401 0 0 0
0.83180 113.48788 0 0 0
0.84060 114.16917 0 0 0
0.84940 114.88725 0 0 0
0.85821 114.87755 0 0 0
0.86701 115.75178 0 0 0
0.87581 118.96272 0 0 0
0.88461 120.82455 0 0 0
0.89342 121.36989 0 0 0
0.90222 120.98208 0 0 0
0.91102 122.04312 0 0 0
0.91982 123.06406 0 0 0
0.92862 123.34493 0 0 0
0.93743 124.74711 0 0 0
0.94623 129.40816 0 0 0
0.95503 132.7812 0 0 0
0.96383 134.77875 0 0 0
0.97263 132.64343 0 0 0
0.98144 132.67191 0 0 0
0.99024 134.54662 0 0 0
0.99904 137.79196 0 0 0
1.00784 139.30583 0 0 0
1.01664 144.77663 0 0 0
1.02545 150.98676 0 0 0
1.03425 157.95566 0 0 0
1.04305 161.53152 0 0 0
1.05185 167.95047 0 0 0
1.06066 174.69301 0 0 0
1.06946 186.76292 0 0 0
1.07826 193.15208 0 0 0
1.08706 197.21764 0 0 0
1.09586 201.60182 0 0 0
1.10467 207.83072 0 0 0
1.11347 216.53442 0 0 0
1.12227 222.42221 0 0 0
1.13107 228.24564 0 0 0
1.13987 232.33775 0 0 0
1.14868 236.12422 0 0 0
1.15748 237.84973 0 0 0
1.16628 240.06125 0 0 0
1.17508 242.86487 0 0 0
1.18389 244.23962 0 0 0
1.19269 246.72212 0 0 0
1.20149 248.24762 0 0 0
1.21029 249.98135 0 0 0
1.21909 252.66782 0 0 0
1.22790 255.68727 0 0 0
1.23670 258.5679 0 0 0
1.24550 260.58405 0 0 0
1.25430 262.95633 0 0 0
1.26310 264.24457 0 0 0
1.27191 265.96487 0 0 0
1.28071 266.03802 0 0 0
1.28951 267.15991 0 0 0
1.29831 268.94174 0 0 0
1.30711 271.53052 0 0 0
1.31592 273.54276 0 0 0
1.32472 274.75851 0 0 0
1.33352 277.63089 0 0 0
1.34232 278.93497 0 0 0
1.35113 279.67932 0 0 0
1.35993 280.19751 0 0 0
1.36873 282.03903 0 0 0
1.37753 283.61377 0 0 0
1.38633 284.87543 0 0 0
1.39514 285.35678 0 0 0
1.40394 286.33289 0 0 0
1.41274 287.59872 0 0 0
1.42154 288.70538 0 0 0
1.43034 290.49133 0 0 0
1.43915 290.40381 0 0 0
1.44795 291.40771 0 0 0
1.45675 293.27881 0 0 0
1.46555 295.52011 0 0 0
1.47436 296.62561 0 0 0
1.48316 296.48834 0 0 0
1.49196 296.51114 0 0 0
1.50076 297.41531 0 0 0
1.50956 299.07379 0 0 0
1.51837 299.99945 0 0 0
1.52717 301.42371 0 0 0
1.53597 302.77286 0 0 0
1.54477 304.76089 0 0 0
1.55357 305.24252 0 0 0
1.56238 305.01212 0 0 0
1.57118 306.07486 0 0 0
1.57998 306.85345 0 0 0
1.58878 307.2056 0 0 0
1.59758 308.08463 0 0 0
1.60639 309.84415 0 0 0
1.61519 311.73846 0 0 0
1.62399 312.97589 0 0 0
1.63279 313.66519 0 0 0
1.64160 313.54047 0 0 0
1.65040 313.79132 0 0 0
1.65920 315.12689 0 0 0
1.66800 315.7562 0 0 0
1.67680 316.66339 0 0 0
1.68561 316.8826 0 0 0
1.69441 318.28778 0 0 0
1.70321 318.70743 0 0 0
1.71201 319.16949 0 0 0
1.72081 319.49677 0 0 0
1.72962 320.76678 0 0 0
1.73842 320.67569 0 0 0
1.74722 320.22263 0 0 0
1.75602 320.81671 0 0 0
1.76483 322.98419 0 0 0
1.77363 324.49634 0 0 0
1.78243 325.94498 0 0 0
1.79123 327.98456 0 0 0
1.80003 328.3046 0 0 0
1.80884 327.98352 0 0 0
1.81764 329.10239 0 0 0
1.82644 330.26019 0 0 0
1.83524 330.49774 0 0 0
1.84404 331.58533 0 0 0
1.85285 333.05069 0 0 0
1.86165 332.9248 0 0 0
1.87045 331.8399 0 0 0
1.87925 332.22964 0 0 0
1.88805 333.91953 0 0 0
1.89686 335.25256 0 0 0
1.90566 335.517 0 0 0
1.91446 335.11099 0 0 0
1.92326 335.38498 0 0 0
1.93207 336.08435 0 0 0
1.94087 338.04388 0 0 0
1.94967 338.50879 0 0 0
1.95847 338.77692 0 0 0
1.96727 339.90164 0 0 0
1.97608 341.40714 0 0 0
1.98488 342.35974 0 0 0
1.99368 342.31073 0 0 0
2.00248 342.20047 0 0 0
2.01128 342.81586 0 0 0
2.02009 344.06656 0 0 0
2.02889 343.96841 0 0 0
2.03769 344.51758 0 0 0
2.04649 344.97714 0 0 0
2.05530 344.80682 0 0 0
2.06410 345.59946 0 0 0
2.07290 346.0704 0 0 0
2.08170 347.1391 0 0 0
2.09050 348.20566 0 0 0
2.09931 349.34366 0 0 0
2.10811 349.2388 0 0 0
2.11691 349.22037 0 0 0
2.12571 350.27811 0 0 0
2.13451 351.13495 0 0 0
2.14332 351.38351 0 0 0
2.15212 350.77646 0 0 0
2.16092 351.66434 0 0 0
2.16972 352.95447 0 0 0
2.17852 354.01416 0 0 0
2.18733 355.28577 0 0 0
2.19613 355.79193 0 0 0
2.20493 356.08539 0 0 0
2.21373 355.68265 0 0 0
2.22254 356.05884 0 0 0
2.23134 356.76419 0 0 0
2.24014 358.30682 0 0 0
2.24894 358.19836 0 0 0
2.25774 357.47101 0 0 0
2.26655 358.22675 0 0 0
2.27535 359.98734 0 0 0
2.28415 360.46091 0 0 0
2.29295 360.11575 0 0 0
2.30175 360.41193 0 0 0
2.31056 361.97867 0 0 0
2.31936 362.71075 0 0 0
2.32816 362.91119 0 0 0
2.33696 363.43765 0 0 0
2.34576 363.89999 0 0 0
2.35457 364.90665 0 0 0
2.36337 365.56049 0 0 0
2.37217 365.4509 0 0 0
2.38097 365.19547 0 0 0
2.38978 366.01495 0 0 0
2.39858 367.09079 0 0 0
2.40738 366.60123 0 0 0
2.41618 366.31195 377.577763 377.535116 0.002729914
2.42498 366.74466 376.268933 376.225852 0.002726693
2.43379 367.13501 375.092553 375.049031 0.002723794
2.44259 367.63635 374.042 373.998029 0.002720079
2.45139 368.53882 373.110852 373.066424 0.002713418
2.46019 368.33109 372.29298 372.248088 0.002714949
2.46899 368.4303 371.582381 371.537017 0.002714218
2.47780 369.1012 370.973359 370.927514 0.002709284
2.48660 369.57428 370.460394 370.41406 0.002705816
2.49540 369.26279 370.038188 369.991356 0.002708098
2.50420 369.16257 369.701599 369.65426 0.002708834
2.51301 370.35519 369.445725 369.397869 0.002700111
2.52181 370.80942 369.265835 369.217454 0.002696803
2.53061 370.56161 369.157381 369.108465 0.002698607
2.53941 372.27188 369.11599 369.066529 0.002686209
2.54821 374.29083 369.137468 369.087452 0.002671719
2.55702 374.95197 369.217787 369.167205 0.002667008
2.56582 374.9809 369.353076 369.301917 0.002666802
2.57462 374.76022 369.539634 369.487888 0.002668373
2.58342 375.11252 369.773905 369.721559 0.002665867
2.59222 375.43723 370.052482 369.999526 0.002663561
2.60103 377.43457 370.372101 370.318521 0.002649466
2.60983 377.28406 370.729638 370.675423 0.002650523
2.61863 376.25723 371.122116 371.067253 0.002657756
2.62743 375.89307 371.546683 371.491158 0.002660331
2.63624 376.72333 372.000608 371.944409 0.002654468
2.64504 377.9162 372.481272 372.424384 0.002646089
2.65384 378.961 372.986224 372.928634 0.002638794
2.66264 379.30646 373.513083 373.454775 0.002636391
2.67144 379.39096 374.059593 374.000552 0.002635803
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