#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:04:31 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241835.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_7241835
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             2020-10-21T15:11
_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                 94.6135(25)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8883(3)
_cell_length_b                   12.1119(5)
_cell_length_c                   4.28963(21)
_cell_measurement_pressure       8.63e6(5)
_cell_measurement_temperature    293
_cell_volume                     253.15(2)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         8.63e6(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    5.1909
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:11|clau1_028rietveld||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           2020-10-21T15:11
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 25 terms:
    770.1(7), 320(3), -258(8), 4965(27), 13273(23), -1.2022(5)e5, 
    -260837(9), 1.392926(13)e6, 2.402296(20)e6, -9.44200(4)e6, 
    -1.2307983(17)e7, 3.988483(5)e7, 3.8329506(8)e7, -1.08494420(19)e8, 
    -7.6014360(13)e7, 1.92765894(28)e8, 9.7521198(20)e7, -2.2217619(6)e8, 
    -7.9844680(21)e7, 1.6001880(5)e8, 3.9604044(14)e7, -6.5428207(13)e7, 
    -1.0509871(7)e7, 1.159358(8)e7, 1.06757(3)e6, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.078(20); 0:0:C(4,4) = 0.109(21); 
    0:0:C(6,-2) = -0.087(26); 0:0:C(2,-2) = 0.099(12); 0:0:C(4,-4) = -0.128(18); 
    0:0:C(2,2) = 0.571(14); 0:0:C(4,0) = -0.312(15); 0:0:C(6,-6) = -0.192(24); 
    0:0:C(6,4) = -0.026(24); 0:0:C(4,2) = -0.154(18); 0:0:C(6,2) = -0.091(23); 
    0:0:C(6,-4) = 0.026(20); 0:0:C(6,0) = -0.126(22); 0:0:C(2,0) = -0.234(13); 
    0:0:C(4,-2) = -0.096(17); 
;
_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
    3.23(20)e3, -5.6(3)e2, 26.5(15), 0.30(23), 30(6), 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        0.00725
_pd_proc_ls_prof_wR_expected     0.03549
_pd_proc_ls_prof_wR_factor       0.01135
_refine_ls_goodness_of_fit_all   0.325
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_R_Fsqd_factor         0.04497
_refine_ls_shift/su_max          0.0012
_refine_ls_wR_factor_obs         0.01136
_reflns_d_resolution_high        1.078
_reflns_d_resolution_low         6.056
_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             209
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_028rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        253.154(13)
_cod_database_code               7241835
_refine_ls_r_f_factor            0.02693
_gsas_proc_ls_prof_r_b_factor    0.01318
_gsas_proc_ls_prof_wr_b_factor   0.02487
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 0.2768(8) 0.09132(25) 0.0535(5) 1.000 Uiso 0.0055(14) 4
As2 As 0.3395(6) 0.35752(28) 0.0171(6) 1.000 Uiso 0.0055 4
O3 O 0.4305(27) 0.2216(3) 0.137(4) 1.000 Uiso 0.0055 4
O4 O 0.6620(17) 0.4132(12) 0.1517(12) 1.000 Uiso 0.0055 4
O5 O -0.0637(15) 0.1237(18) 0.1309(12) 1.000 Uiso 0.0055 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 108.7(8) 1_555 1_555 4_454 yes
O3 As1 O5 98.9(9) 1_555 1_555 1_555 yes
O4 As1 O5 87.7(3) 4_454 1_555 1_555 yes
O3 As2 O4 93.6(6) 1_555 1_555 1_555 yes
O3 As2 O5 108.1(11) 1_555 1_555 4_554 yes
O4 As2 O5 87.6(3) 1_555 1_555 4_554 yes
As1 O3 As2 132.6(5) 1_555 1_555 1_555 yes
As1 O4 As2 120.7(4) 4_555 1_555 1_555 yes
As1 O5 As2 122.0(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 1.7722(32) 1_555 1_555 yes
As1 O4 1.7700(31) 1_555 4_454 yes
As1 O5 1.767(3) 1_555 1_555 yes
As2 O3 1.770(3) 1_555 1_555 yes
As2 O4 1.768(3) 1_555 1_555 yes
As2 O5 1.7739(31) 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 97.276337 0 0 0
0.01321 112.39535 0 0 0
0.02202 111.81138 0 0 0
0.03083 110.60407 0 0 0
0.03963 111.17843 0 0 0
0.04844 111.4449 0 0 0
0.05725 110.44319 0 0 0
0.06605 110.81485 0 0 0
0.07486 109.63596 0 0 0
0.08367 107.97226 0 0 0
0.09248 105.12094 0 0 0
0.10128 103.32869 0 0 0
0.11009 102.34551 0 0 0
0.11890 102.11839 0 0 0
0.12770 102.87366 0 0 0
0.13651 103.86729 0 0 0
0.14532 103.98026 0 0 0
0.15413 104.27477 0 0 0
0.16293 105.81602 0 0 0
0.17174 108.09274 0 0 0
0.18055 108.61747 0 0 0
0.18935 107.2041 0 0 0
0.19816 106.04993 0 0 0
0.20697 105.87321 0 0 0
0.21578 105.48641 0 0 0
0.22458 106.19856 0 0 0
0.23339 107.96475 0 0 0
0.24220 109.53003 0 0 0
0.25100 110.0738 0 0 0
0.25981 111.47158 0 0 0
0.26862 112.01457 0 0 0
0.27743 110.46452 0 0 0
0.28623 109.04722 0 0 0
0.29504 109.22678 0 0 0
0.30385 108.89333 0 0 0
0.31265 108.85132 0 0 0
0.32146 109.11768 0 0 0
0.33027 109.70639 0 0 0
0.33908 110.73919 0 0 0
0.34788 111.55887 0 0 0
0.35669 111.17153 0 0 0
0.36550 110.102 0 0 0
0.37430 107.75101 0 0 0
0.38311 106.93025 0 0 0
0.39192 107.47497 0 0 0
0.40073 108.15488 0 0 0
0.40953 107.85107 0 0 0
0.41834 108.26381 0 0 0
0.42715 108.76833 0 0 0
0.43595 108.5296 0 0 0
0.44476 107.93221 0 0 0
0.45357 108.57267 0 0 0
0.46238 108.73629 0 0 0
0.47118 108.01458 0 0 0
0.47999 106.89787 0 0 0
0.48880 106.1444 0 0 0
0.49760 106.02389 0 0 0
0.50641 106.89808 0 0 0
0.51522 107.25889 0 0 0
0.52403 108.00964 0 0 0
0.53283 107.70804 0 0 0
0.54164 108.0865 0 0 0
0.55045 108.53442 0 0 0
0.55926 109.13348 0 0 0
0.56806 109.44086 0 0 0
0.57687 109.35599 0 0 0
0.58568 108.69119 0 0 0
0.59448 108.21683 0 0 0
0.60329 107.29041 0 0 0
0.61210 107.43397 0 0 0
0.62091 108.45573 0 0 0
0.62971 109.03897 0 0 0
0.63852 108.86308 0 0 0
0.64733 108.68575 0 0 0
0.65613 108.81251 0 0 0
0.66494 109.44897 0 0 0
0.67375 110.06264 0 0 0
0.68256 109.53976 0 0 0
0.69136 109.06157 0 0 0
0.70017 108.36238 0 0 0
0.70898 108.39255 0 0 0
0.71778 108.3745 0 0 0
0.72659 109.07264 0 0 0
0.73540 109.4401 0 0 0
0.74421 110.48753 0 0 0
0.75301 111.66921 0 0 0
0.76182 111.67047 0 0 0
0.77063 110.71268 0 0 0
0.77943 110.27915 0 0 0
0.78824 110.56105 0 0 0
0.79705 111.2917 0 0 0
0.80586 111.22211 0 0 0
0.81466 111.45755 0 0 0
0.82347 112.56753 0 0 0
0.83228 113.12086 0 0 0
0.84108 113.65818 0 0 0
0.84989 113.8878 0 0 0
0.85870 114.53944 0 0 0
0.86751 114.91794 0 0 0
0.87631 115.85282 0 0 0
0.88512 116.50071 0 0 0
0.89393 117.89717 0 0 0
0.90273 119.96575 0 0 0
0.91154 119.92399 0 0 0
0.92035 120.7588 0 0 0
0.92916 120.23196 0 0 0
0.93796 119.82096 0 0 0
0.94677 121.72712 0 0 0
0.95558 125.30943 0 0 0
0.96438 129.50133 0 0 0
0.97319 131.59724 0 0 0
0.98200 130.48193 0 0 0
0.99081 126.17545 0 0 0
0.99961 122.16322 0 0 0
1.00842 125.96207 0 0 0
1.01723 135.29556 0 0 0
1.02604 142.82649 0 0 0
1.03484 148.81363 0 0 0
1.04365 155.26566 0 0 0
1.05246 165.99916 0 0 0
1.06126 171.38956 0 0 0
1.07007 180.88075 0 0 0
1.07888 185.86871 0 0 0
1.08769 191.74098 0 0 0
1.09649 198.77364 0 0 0
1.10530 207.37537 0 0 0
1.11411 214.69342 0 0 0
1.12291 220.79367 0 0 0
1.13172 227.23776 0 0 0
1.14053 231.97386 0 0 0
1.14934 234.84302 0 0 0
1.15814 238.63892 0 0 0
1.16695 239.4416 0 0 0
1.17576 240.1539 0 0 0
1.18456 242.43425 0 0 0
1.19337 246.61723 0 0 0
1.20218 248.80661 0 0 0
1.21099 250.53226 0 0 0
1.21979 253.11481 0 0 0
1.22860 254.36691 0 0 0
1.23741 256.55392 0 0 0
1.24621 257.94214 0 0 0
1.25502 260.67224 0 0 0
1.26383 263.59927 0 0 0
1.27264 265.68936 0 0 0
1.28144 267.40268 0 0 0
1.29025 269.18231 0 0 0
1.29906 270.19147 0 0 0
1.30786 271.29489 0 0 0
1.31667 272.87097 0 0 0
1.32548 274.40833 0 0 0
1.33429 275.36212 0 0 0
1.34309 276.69946 0 0 0
1.35190 278.78864 0 0 0
1.36071 281.03632 0 0 0
1.36951 281.52335 0 0 0
1.37832 282.66315 0 0 0
1.38713 283.29517 0 0 0
1.39594 284.52029 0 0 0
1.40474 285.34381 0 0 0
1.41355 286.48404 0 0 0
1.42236 287.73669 0 0 0
1.43116 290.38867 0 0 0
1.43997 291.24011 0 0 0
1.44878 292.55237 0 0 0
1.45759 293.67874 0 0 0
1.46639 294.93176 0 0 0
1.47520 296.0946 0 0 0
1.48401 296.17618 0 0 0
1.49281 295.18378 0 0 0
1.50162 296.13696 0 0 0
1.51043 298.88058 0 0 0
1.51924 300.57651 0 0 0
1.52804 300.98129 0 0 0
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1.54566 303.87509 0 0 0
1.55446 304.38693 0 0 0
1.56327 305.19702 0 0 0
1.57208 307.45621 0 0 0
1.58089 308.58496 0 0 0
1.58969 308.47641 0 0 0
1.59850 309.39142 0 0 0
1.60731 311.49487 0 0 0
1.61612 313.20181 0 0 0
1.62492 313.95932 0 0 0
1.63373 314.09045 0 0 0
1.64254 314.07559 0 0 0
1.65134 315.01837 0 0 0
1.66015 316.15692 0 0 0
1.66896 317.43835 0 0 0
1.67777 318.53033 0 0 0
1.68657 319.06219 0 0 0
1.69538 319.13547 0 0 0
1.70419 317.79022 0 0 0
1.71299 318.3768 0 0 0
1.72180 320.23663 0 0 0
1.73061 322.58612 0 0 0
1.73942 323.98203 0 0 0
1.74822 324.04144 0 0 0
1.75703 324.26654 0 0 0
1.76584 324.67957 0 0 0
1.77464 324.76169 0 0 0
1.78345 324.88339 0 0 0
1.79226 325.06885 0 0 0
1.80107 326.36993 0 0 0
1.80987 328.12814 0 0 0
1.81868 328.80249 0 0 0
1.82749 329.30347 0 0 0
1.83629 329.85373 0 0 0
1.84510 330.93317 0 0 0
1.85391 331.48364 0 0 0
1.86272 332.00708 0 0 0
1.87152 333.46869 0 0 0
1.88033 334.05023 0 0 0
1.88914 334.36829 0 0 0
1.89794 334.90048 0 0 0
1.90675 336.53244 0 0 0
1.91556 338.40323 0 0 0
1.92437 338.31329 0 0 0
1.93317 337.67532 0 0 0
1.94198 337.22668 0 0 0
1.95079 337.88989 0 0 0
1.95959 338.45914 0 0 0
1.96840 339.3609 0 0 0
1.97721 340.9494 0 0 0
1.98602 341.75455 0 0 0
1.99482 342.09512 0 0 0
2.00363 342.46301 0 0 0
2.01244 343.43259 0 0 0
2.02124 343.50919 0 0 0
2.03005 344.04138 0 0 0
2.03886 344.21783 0 0 0
2.04767 344.59018 0 0 0
2.05647 345.58939 0 0 0
2.06528 346.3812 0 0 0
2.07409 346.89688 0 0 0
2.08289 347.33487 0 0 0
2.09170 348.56482 0 0 0
2.10051 348.83905 0 0 0
2.10932 348.79013 0 0 0
2.11812 350.45975 0 0 0
2.12693 351.40302 0 0 0
2.13574 351.81052 0 0 0
2.14455 350.42361 0 0 0
2.15335 350.59003 0 0 0
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2.21500 356.01004 0 0 0
2.22381 355.88049 0 0 0
2.23262 355.60843 0 0 0
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2.25904 358.90933 0 0 0
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2.35592 362.23318 0 0 0
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2.37353 363.00546 0 0 0
2.38234 364.79248 0 0 0
2.39115 366.47281 0 0 0
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2.40876 365.76779 0 0 0
2.41757 366.46619 0 0 0
2.42637 367.50674 0 0 0
2.43518 367.87958 0 0 0
2.44399 368.61761 0 0 0
2.45280 368.11737 0 0 0
2.46160 366.78943 0 0 0
2.47041 366.34583 0 0 0
2.47922 367.30386 0 0 0
2.48802 368.46286 0 0 0
2.49683 369.42752 0 0 0
2.50564 369.79144 0 0 0
2.51445 370.66113 0 0 0
2.52325 371.42844 0 0 0
2.53206 372.02081 0 0 0
2.54087 372.15665 0 0 0
2.54967 373.35791 0 0 0
2.55848 374.02841 0 0 0
2.56729 375.24521 0 0 0
2.57610 374.30392 0 0 0
2.58490 373.57095 0 0 0
2.59371 373.11731 0 0 0
2.60252 374.42969 0 0 0
2.61132 376.38773 0 0 0
2.62013 377.32001 0 0 0
2.62894 377.40799 0 0 0
2.63775 377.07141 0 0 0
2.64655 376.42581 0 0 0
2.65536 377.25986 0 0 0
2.66417 378.16605 0 0 0
2.67298 378.65402 0 0 0
2.68178 378.33832 0 0 0
2.69059 378.8063 0 0 0
2.69940 379.14395 0 0 0
2.70820 379.12415 0 0 0
2.71701 380.4024 0 0 0
2.72582 381.75073 0 0 0
2.73463 382.30029 0 0 0
2.74343 382.27106 0 0 0
2.75224 381.93814 0 0 0
2.76105 381.49734 0 0 0
2.76985 382.2655 0 0 0
2.77866 382.90137 0 0 0
2.78747 383.61319 0 0 0
2.79628 383.55725 0 0 0
2.80508 383.36816 0 0 0
2.81389 383.4144 0 0 0
2.82270 383.905 0 0 0
2.83150 385.02283 0 0 0
2.84031 385.89029 0 0 0
2.84912 386.29999 0 0 0
2.85793 386.3338 0 0 0
2.86673 385.83124 0 0 0
2.87554 385.23752 0 0 0
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