High-pressure and low-temperature structural study of claudetite I, a monoclinic layered As2O3 polymorph
Guńka, Piotr A.; Hanfland, Michael; Chen, Yu-Sheng; Zachara, Janusz; CrystEngComm 23 (2021) 638–644; doi:10.1039/D0CE01401J

data_7241849
_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             2020-10-21T14:10
_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                 94.821(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5726(6)
_cell_length_b                   11.4835(9)
_cell_length_c                   4.0105(4)
_cell_measurement_pressure       2.98e7(5)
_cell_measurement_temperature    293
_cell_volume                     209.84(4)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         2.98e7(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    6.2622
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T14:10|clau1_022rietveld||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           2020-10-21T14:10
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 36 terms:
    766.4(10), 446.5(28), 100(11), 4096(18), -1.78(4)e3, -610580(22), 
    250029(23), 1.9643935(17)e7, -7.85815(4)e6, -3.17743806(8)e8, 
    1.39145235(19)e8, 3.107503937(17)e9, -1.506039008(18)e9, 
    -2.0116752030(20)e10, 1.049747135(4)e10, 9.1079941967(16)e10, 
    -4.958747496(4)e10, -2.98733616615(10)e11, 1.64960067436(29)e11, 
    7.25532807575(8)e11, -3.96148973046(11)e11, -1.320387406690(13)e12, 
    6.95542054556(20)e11, 1.806430135782(18)e12, -8.9415651509(4)e11, 
    -1.847735508477(20)e12, 8.3271917038(5)e11, 1.390792040927(19)e12, 
    -5.4701088897(4)e11, -7.47049458161(14)e11, 2.40400371117(24)e11, 
    2.70715010363(6)e11, -6.3444311316(19)e10, -5.9241595750(14)e10, 
    7.60353201(8)e9, 5.90560337(3)e9, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = -0.116(29); 0:0:C(4,4) = 0.151(24); 
    0:0:C(6,-2) = -0.14(3); 0:0:C(2,-2) = -0.043(21); 0:0:C(4,-4) = -0.373(23); 
    0:0:C(2,2) = 0.396(16); 0:0:C(4,0) = -0.081(22); 0:0:C(6,-6) = -0.190(31); 
    0:0:C(6,4) = -0.135(31); 0:0:C(4,2) = -0.104(22); 0:0:C(6,2) = 0.094(30); 
    0:0:C(6,-4) = 0.051(23); 0:0:C(6,0) = -0.183(31); 0:0:C(2,0) = -0.454(15); 
    0:0:C(4,-2) = 0.159(26); 
;
_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
    4.9(6)e3, -4.9(9)e2, 21(4), 3.8(5), -17(14), 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        0.00679
_pd_proc_ls_prof_wR_expected     0.03533
_pd_proc_ls_prof_wR_factor       0.01073
_refine_ls_goodness_of_fit_all   0.310
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_R_Fsqd_factor         0.04561
_refine_ls_shift/su_max          0.0044
_refine_ls_wR_factor_obs         0.01074
_reflns_d_resolution_high        1.113
_reflns_d_resolution_low         5.742
_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             161
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_022rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        209.846(18)
_cod_database_code               7241849
_refine_ls_r_f_factor            0.02366
_gsas_proc_ls_prof_r_b_factor    0.01227
_gsas_proc_ls_prof_wr_b_factor   0.02328