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_7241845
_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             2020-10-21T10:59
_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                 94.364(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2690(4)
_cell_length_b                   12.82716(16)
_cell_length_c                   4.51254(30)
_cell_measurement_pressure       5.4e5(5)
_cell_measurement_temperature    293
_cell_volume                     304.10(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         5.4e5(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    4.3212
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T10:59|clau1_003rietveld||id09b
_pd_meas_number_of_points        4000
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    782.8(6), 239.2(26), -1114(12), 5648(19), 6.191(5)e4, -278335(30), 
    -1.28727(5)e6, 6.063937(16)e6, 1.483102(5)e7, -7.2912329(16)e7, 
    -1.01039853(18)e8, 5.30395748(26)e8, 4.3281636(5)e8, -2.500318791(24)e9, 
    -1.22014767(6)e9, 8.006860697(13)e9, 2.319376186(30)e9, -1.7915873546(12)e10, 
    -2.980478975(19)e9, 2.8351649121(23)e10, 2.52825269(5)e9, 
    -3.1628384839(30)e10, -1.32117156(7)e9, 2.4348018031(29)e10, 
    3.4919292(5)e8, -1.2316078086(16)e10, -8.761903(9)e6, 3.685288436(12)e9, 
    -1.164285(10)e7, -4.9443567(5)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.528(18); 0:0:C(6,6) = 0.089(17); 
    0:0:C(6,-2) = -0.156(21); 0:0:C(2,-2) = -0.074(11); 0:0:C(4,-4) = -0.134(16); 
    0:0:C(2,2) = -0.263(11); 0:0:C(4,0) = 0.293(14); 0:0:C(6,-6) = 0.471(21); 
    0:0:C(6,4) = 0.323(23); 0:0:C(4,2) = -0.388(18); 0:0:C(6,2) = -0.241(20); 
    0:0:C(6,-4) = -0.055(20); 0:0:C(6,0) = -0.028(20); 0:0:C(2,0) = 0.816(13); 
    0:0:C(4,-2) = -0.402(16); 
;
_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
    53(30), -14(6), 1.95(28), 0.23(9), 21.3(26), 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        0.00660
_pd_proc_ls_prof_wR_expected     0.03477
_pd_proc_ls_prof_wR_factor       0.01017
_refine_ls_goodness_of_fit_all   0.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.09325
_refine_ls_shift/su_max          0.0004
_refine_ls_wR_factor_obs         0.01020
_reflns_d_resolution_high        1.202
_reflns_d_resolution_low         6.414
_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_003rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        304.104(11)
_cod_database_code               7241845
_refine_ls_r_f_factor            0.04845
_gsas_proc_ls_prof_r_b_factor    0.01330
_gsas_proc_ls_prof_wr_b_factor   0.02634