#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:39:59 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1111 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200024.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_7200024 loop_ _publ_author_name 'Gu\'nka, 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 2020-10-21T11:36 _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 94.543(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.9201(5) _cell_length_b 12.15166(23) _cell_length_c 4.3032(4) _cell_measurement_pressure 7.85e6(5) _cell_measurement_temperature 293 _cell_volume 256.47(4) _computing_data_reduction Fit2D _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _diffrn_ambient_pressure 7.85e6(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 5.1237 _exptl_crystal_description 'white powder' _pd_block_id 2020-10-21T11:36|clau1_011rietveld||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 2020-10-21T11:36 _pd_proc_ls_background_function ; Background function: "chebyschev" function with 15 terms: 724.2(18), 424(11), 1.9(4)e2, -2.49(16)e3, 2.87(20)e3, 1.83(7)e4, -3.339(29)e4, -5.56(10)e4, 1.1464(14)e5, 8.202(13)e4, -1.8181(23)e5, -5.87(12)e4, 1.3787(25)e5, 1.64(7)e4, -4.046(25)e4, ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 6 Coefficients: 0:0:C(6,6) = 0.075(22); 0:0:C(4,4) = 0.716(25); 0:0:C(6,-2) = -0.022(32); 0:0:C(2,-2) = 0.177(14); 0:0:C(4,-4) = 0.110(21); 0:0:C(2,2) = 0.573(18); 0:0:C(4,0) = 0.068(21); 0:0:C(6,-6) = -0.55(3); 0:0:C(6,4) = 0.189(26); 0:0:C(4,2) = -0.094(20); 0:0:C(6,2) = 0.273(29); 0:0:C(6,-4) = -0.059(23); 0:0:C(6,0) = 0.16(3); 0:0:C(2,0) = 0.811(17); 0:0:C(4,-2) = -0.387(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 4.5(7)e2, -84(13), 5.7(7), 4.84(17), 25(4), 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 0.01985 _pd_proc_ls_prof_wR_expected 0.03497 _pd_proc_ls_prof_wR_factor 0.03154 _refine_ls_goodness_of_fit_all 0.920 _refine_ls_matrix_type full _refine_ls_number_parameters 57 _refine_ls_R_Fsqd_factor 0.15244 _refine_ls_shift/su_max 0.0011 _refine_ls_wR_factor_obs 0.03174 _reflns_d_resolution_high 1.133 _reflns_d_resolution_low 6.076 _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 183 _cod_data_source_file d0ce01401j3.cif _cod_data_source_block clau1_011rietveld _cod_original_cell_volume 256.473(14) _cod_database_code 7200024 _refine_ls_r_f_factor 0.06001 _gsas_proc_ls_prof_r_b_factor 0.03725 _gsas_proc_ls_prof_wr_b_factor 0.05822 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 0.2605(10) 0.09023(25) 0.0617(8) 1.000 Uiso 0.0045(14) 4 As2 As 0.3322(8) 0.35629(28) 0.0237(8) 1.000 Uiso 0.0045 4 O3 O 0.435(3) 0.2184(6) 0.114(5) 1.000 Uiso 0.0045 4 O4 O 0.6538(24) 0.4038(14) 0.1676(23) 1.000 Uiso 0.0045 4 O5 O -0.0465(29) 0.1518(17) 0.1512(28) 1.000 Uiso 0.0045 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 101.1(9) 1_555 1_555 4_454 yes O3 As1 O5 90.8(10) 1_555 1_555 1_555 yes O4 As1 O5 89.9(6) 4_454 1_555 1_555 yes O3 As2 O4 90.0(7) 1_555 1_555 1_555 yes O3 As2 O5 92.0(11) 1_555 1_555 4_554 yes O4 As2 O5 88.8(6) 1_555 1_555 4_554 yes As1 O3 As2 131.9(8) 1_555 1_555 1_555 yes As1 O4 As2 123.7(8) 4_555 1_555 1_555 yes As1 O5 As2 122.5(8) 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 1.784(8) 1_555 1_555 yes As1 O4 1.736(8) 1_555 4_454 yes As1 O5 1.756(8) 1_555 1_555 yes As2 O3 1.783(8) 1_555 1_555 yes As2 O4 1.751(8) 1_555 1_555 yes As2 O5 1.757(8) 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 100.70033 0 0 0 0.01320 101.23376 0 0 0 0.02201 104.84339 0 0 0 0.03081 106.20372 0 0 0 0.03961 112.83032 0 0 0 0.04841 110.18221 0 0 0 0.05721 105.2577 0 0 0 0.06602 103.23016 0 0 0 0.07482 104.46413 0 0 0 0.08362 104.88036 0 0 0 0.09242 103.34699 0 0 0 0.10122 105.33391 0 0 0 0.11003 106.57276 0 0 0 0.11883 107.61965 0 0 0 0.12763 107.59333 0 0 0 0.13643 109.39468 0 0 0 0.14523 110.05122 0 0 0 0.15404 109.19579 0 0 0 0.16284 109.78465 0 0 0 0.17164 109.59042 0 0 0 0.18044 108.82076 0 0 0 0.18925 107.60719 0 0 0 0.19805 106.12239 0 0 0 0.20685 106.54231 0 0 0 0.21565 107.31635 0 0 0 0.22445 107.29522 0 0 0 0.23326 106.63911 0 0 0 0.24206 106.66195 0 0 0 0.25086 107.72093 0 0 0 0.25966 108.41132 0 0 0 0.26846 110.22703 0 0 0 0.27727 110.01196 0 0 0 0.28607 111.61066 0 0 0 0.29487 112.64831 0 0 0 0.30367 113.5423 0 0 0 0.31248 112.79546 0 0 0 0.32128 113.24083 0 0 0 0.33008 114.55616 0 0 0 0.33888 114.97925 0 0 0 0.34768 115.00779 0 0 0 0.35649 114.03372 0 0 0 0.36529 112.24207 0 0 0 0.37409 111.10395 0 0 0 0.38289 110.83152 0 0 0 0.39169 110.28261 0 0 0 0.40050 110.3763 0 0 0 0.40930 110.08208 0 0 0 0.41810 110.87275 0 0 0 0.42690 110.90666 0 0 0 0.43570 111.17133 0 0 0 0.44451 111.55889 0 0 0 0.45331 112.67131 0 0 0 0.46211 112.57901 0 0 0 0.47091 112.1571 0 0 0 0.47972 111.88744 0 0 0 0.48852 112.00687 0 0 0 0.49732 111.77611 0 0 0 0.50612 111.31295 0 0 0 0.51492 110.15497 0 0 0 0.52373 110.08517 0 0 0 0.53253 111.00122 0 0 0 0.54133 111.64366 0 0 0 0.55013 110.30154 0 0 0 0.55893 109.73296 0 0 0 0.56774 109.84787 0 0 0 0.57654 111.36858 0 0 0 0.58534 112.68972 0 0 0 0.59414 112.84405 0 0 0 0.60295 112.15884 0 0 0 0.61175 111.93019 0 0 0 0.62055 112.56395 0 0 0 0.62935 111.707 0 0 0 0.63815 110.77377 0 0 0 0.64696 111.32829 0 0 0 0.65576 112.48233 0 0 0 0.66456 113.1692 0 0 0 0.67336 112.74377 0 0 0 0.68216 112.12327 0 0 0 0.69097 111.23943 0 0 0 0.69977 111.36163 0 0 0 0.70857 111.59588 0 0 0 0.71737 112.00727 0 0 0 0.72617 113.26911 0 0 0 0.73498 114.12972 0 0 0 0.74378 114.01125 0 0 0 0.75258 113.71112 0 0 0 0.76138 113.54549 0 0 0 0.77019 113.08065 0 0 0 0.77899 112.59225 0 0 0 0.78779 113.59888 0 0 0 0.79659 115.63435 0 0 0 0.80539 116.62405 0 0 0 0.81420 115.51196 0 0 0 0.82300 115.13171 0 0 0 0.83180 114.82614 0 0 0 0.84060 114.58282 0 0 0 0.84940 114.79276 0 0 0 0.85821 115.56638 0 0 0 0.86701 115.95132 0 0 0 0.87581 116.46099 0 0 0 0.88461 118.12926 0 0 0 0.89342 119.05274 0 0 0 0.90222 120.16953 0 0 0 0.91102 120.09909 0 0 0 0.91982 121.84882 0 0 0 0.92862 123.8333 0 0 0 0.93743 125.79063 0 0 0 0.94623 127.57138 0 0 0 0.95503 129.9429 0 0 0 0.96383 131.47054 0 0 0 0.97263 131.33177 0 0 0 0.98144 133.00165 0 0 0 0.99024 135.83566 0 0 0 0.99904 139.50562 0 0 0 1.00784 142.93953 0 0 0 1.01664 145.45436 0 0 0 1.02545 152.77299 0 0 0 1.03425 160.91908 0 0 0 1.04305 168.18454 0 0 0 1.05185 173.36568 0 0 0 1.06066 177.5872 0 0 0 1.06946 188.19923 0 0 0 1.07826 194.53952 0 0 0 1.08706 199.64365 0 0 0 1.09586 205.42439 0 0 0 1.10467 213.56534 0 0 0 1.11347 220.43011 0 0 0 1.12227 225.13396 0 0 0 1.13107 230.20769 0 0 0 1.13987 234.52811 0 0 0 1.14868 238.39 0 0 0 1.15748 242.50748 0 0 0 1.16628 244.22656 0 0 0 1.17508 246.05003 0 0 0 1.18389 247.9577 0 0 0 1.19269 249.7863 0 0 0 1.20149 250.74109 0 0 0 1.21029 252.72508 0 0 0 1.21909 255.39709 0 0 0 1.22790 256.80847 0 0 0 1.23670 259.40143 0 0 0 1.24550 260.49561 0 0 0 1.25430 262.06265 0 0 0 1.26310 264.44766 0 0 0 1.27191 267.02158 0 0 0 1.28071 268.04581 0 0 0 1.28951 269.65878 0 0 0 1.29831 271.86475 0 0 0 1.30711 273.36096 0 0 0 1.31592 274.43225 0 0 0 1.32472 275.99774 0 0 0 1.33352 277.52927 0 0 0 1.34232 278.93768 0 0 0 1.35113 280.2515 0 0 0 1.35993 281.95624 0 0 0 1.36873 283.01447 0 0 0 1.37753 285.21857 0 0 0 1.38633 286.45819 0 0 0 1.39514 287.14001 0 0 0 1.40394 287.09253 0 0 0 1.41274 289.22247 0 0 0 1.42154 291.8797 0 0 0 1.43034 292.7915 0 0 0 1.43915 293.21066 0 0 0 1.44795 294.65533 0 0 0 1.45675 296.36234 0 0 0 1.46555 296.97095 0 0 0 1.47436 297.8483 0 0 0 1.48316 298.38828 0 0 0 1.49196 298.58661 0 0 0 1.50076 298.94058 0 0 0 1.50956 301.04562 0 0 0 1.51837 302.47464 0 0 0 1.52717 303.73495 0 0 0 1.53597 305.26715 0 0 0 1.54477 306.47186 0 0 0 1.55357 306.68344 0 0 0 1.56238 306.75269 0 0 0 1.57118 306.28516 0 0 0 1.57998 306.97415 0 0 0 1.58878 307.37112 0 0 0 1.59758 308.67383 0 0 0 1.60639 310.4205 0 0 0 1.61519 311.56519 0 0 0 1.62399 311.87958 0 0 0 1.63279 312.79849 0 0 0 1.64160 314.30875 0 0 0 1.65040 315.45358 0 0 0 1.65920 316.06717 0 0 0 1.66800 317.36176 0 0 0 1.67680 317.81543 0 0 0 1.68561 318.38675 0 0 0 1.69441 319.7066 0 0 0 1.70321 320.49158 0 0 0 1.71201 320.42685 0 0 0 1.72081 320.47232 0 0 0 1.72962 321.14291 0 0 0 1.73842 321.40878 0 0 0 1.74722 322.51083 0 0 0 1.75602 323.15402 0 0 0 1.76483 323.57504 0 0 0 1.77363 324.59232 0 0 0 1.78243 326.82297 0 0 0 1.79123 327.77005 0 0 0 1.80003 327.96762 0 0 0 1.80884 327.73465 0 0 0 1.81764 329.27563 0 0 0 1.82644 329.41568 0 0 0 1.83524 330.63919 0 0 0 1.84404 331.17303 0 0 0 1.85285 332.16751 0 0 0 1.86165 331.96622 0 0 0 1.87045 332.65268 0 0 0 1.87925 333.90775 0 0 0 1.88805 335.30902 0 0 0 1.89686 336.27982 0 0 0 1.90566 336.51297 0 0 0 1.91446 337.13031 0 0 0 1.92326 337.08255 0 0 0 1.93207 338.28198 0 0 0 1.94087 338.51862 0 0 0 1.94967 339.05627 0 0 0 1.95847 339.43591 0 0 0 1.96727 341.14261 0 0 0 1.97608 342.48477 0 0 0 1.98488 342.99176 0 0 0 1.99368 342.34848 0 0 0 2.00248 341.62842 0 0 0 2.01128 342.08524 0 0 0 2.02009 343.04459 0 0 0 2.02889 344.67093 0 0 0 2.03769 345.36465 0 0 0 2.04649 345.48544 0 0 0 2.05530 345.74197 0 0 0 2.06410 347.29071 0 0 0 2.07290 348.08755 0 0 0 2.08170 348.59665 0 0 0 2.09050 348.4278 0 0 0 2.09931 349.79498 0 0 0 2.10811 350.11609 0 0 0 2.11691 350.33362 0 0 0 2.12571 349.58606 0 0 0 2.13451 350.23376 0 0 0 2.14332 350.32715 0 0 0 2.15212 350.27951 0 0 0 2.16092 350.63843 0 0 0 2.16972 351.80283 0 0 0 2.17852 352.8468 0 0 0 2.18733 353.81506 0 0 0 2.19613 353.66199 0 0 0 2.20493 353.87604 0 0 0 2.21373 354.42874 0 0 0 2.22254 356.45547 0 0 0 2.23134 357.46924 0 0 0 2.24014 358.09985 0 0 0 2.24894 358.70831 0 0 0 2.25774 359.21652 0 0 0 2.26655 359.65311 0 0 0 2.27535 359.94482 0 0 0 2.28415 359.8905 0 0 0 2.29295 360.1051 0 0 0 2.30175 359.99475 0 0 0 2.31056 359.54459 0 0 0 2.31936 359.94946 348.116113 348.095808 0.002778168 2.32816 360.84399 350.032992 350.012562 0.002771281 2.33696 361.89975 351.867818 351.847261 0.002763196 2.34576 363.30536 353.623354 353.60267 0.002752505 2.35457 363.70499 355.302352 355.281539 0.002749481 2.36337 363.91852 356.907382 356.886439 0.002747868 2.37217 364.4426 358.441043 358.419968 0.002743916 2.38097 364.42386 359.905766 359.884559 0.002744057 2.38978 364.11942 361.30409 361.282749 0.002746352 2.39858 364.12451 362.63834 362.616863 0.002746313 2.40738 364.9173 363.910832 363.889219 0.002740347 2.41618 365.81714 365.123784 365.102033 0.002733606 2.42498 366.29672 366.279477 366.257587 0.002730027 2.43379 366.13901 367.380014 367.357984 0.002731203 2.44259 366.84256 368.427471 368.405298 0.002725965 2.45139 367.67706 369.423904 369.401588 0.002719778 2.46019 368.11914 370.37125 370.348789 0.002716512 2.46899 368.48532 371.271501 371.248894 0.002713812 2.47780 369.03772 372.1265 372.103746 0.00270975 2.48660 369.30948 372.938073 372.91517 0.002707756 2.49540 369.685 373.707971 373.684917 0.002705006 2.50420 370.59329 374.437974 374.414768 0.002698376 2.51301 371.20987 375.129737 375.106377 0.002693894 2.52181 371.97784 375.784885 375.76137 0.002688332 2.53061 371.42886 376.405009 376.381337 0.002692306 2.53941 372.84009 376.991665 376.967836 0.002682115 2.54821 373.92825 377.546354 377.522365 0.00267431 2.55702 373.90695 378.070525 378.046374 0.002674462 2.56582 372.63312 378.565577 378.541263 0.002683605 2.57462 372.10632 379.032918 379.008438 0.002687404 2.58342 373.08817 379.473863 379.449217 0.002680332 2.59222 374.04785 379.889707 379.864893 0.002673455 2.60103 375.05307 380.281701 380.256717 0.002666289 2.60983 375.55176 380.651063 380.625907 0.002662749 2.61863 375.67499 380.998982 380.973653 0.002661875 2.62743 376.2821 381.326602 381.301097 0.002657581 2.63624 376.68616 381.635028 381.609345 0.00265473 2.64504 376.23621 381.925322 381.89946 0.002657905 2.65384 375.427 382.198547 382.172503 0.002663634 2.66264 376.11136 382.455696 382.42947 0.002658787 2.67144 377.20279 382.697746 382.671335 0.002651094 2.68025 378.10535 382.925631 382.899032 0.002644766 2.68905 378.22656 383.140277 383.113489 0.002643918 2.69785 379.44504 383.342557 383.315578 0.002635428 2.70665 379.40634 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