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_7241848
_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             2020-10-21T15:01
_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                 94.7608(29)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7416(4)
_cell_length_b                   11.8243(7)
_cell_length_c                   4.17264(27)
_cell_measurement_pressure       1.56e7(5)
_cell_measurement_temperature    293
_cell_volume                     233.14(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.56e7(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    5.6365
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T15:01|clau1_026rietveld||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           2020-10-21T15:01
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    745.9(8), 557(3), -1068(8), -13103(20), 48765(20), 348470(28), 
    -1.010676(7)e6, -4.756807(19)e6, 1.2323925(14)e7, 3.6971648(12)e7, 
    -9.4418331(16)e7, -1.74953793(27)e8, 4.74190954(11)e8, 5.19097326(27)e8, 
    -1.618008836(7)e9, -9.38853749(14)e8, 3.843190559(10)e9, 
    8.36972643(9)e8, -6.425634724(16)e9, 3.02799796(23)e8, 7.538210314(18)e9, 
    -1.86195107(3)e9, -6.076327299(15)e9, 2.442511784(31)e9, 
    3.205986024(7)e9, -1.682993155(18)e9, -9.97196398(10)e8, 
    6.22795730(12)e8, 1.38646700(29)e8, -9.797599(5)e7, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.004(24); 0:0:C(4,4) = 0.104(23); 
    0:0:C(6,-2) = -0.092(31); 0:0:C(2,-2) = 0.036(16); 0:0:C(4,-4) = -0.184(20); 
    0:0:C(2,2) = 0.491(17); 0:0:C(4,0) = -0.282(18); 0:0:C(6,-6) = -0.195(31); 
    0:0:C(6,4) = -0.154(28); 0:0:C(4,2) = -0.290(22); 0:0:C(6,2) = -0.206(30); 
    0:0:C(6,-4) = 0.221(22); 0:0:C(6,0) = 0.124(25); 0:0:C(2,0) = -0.554(15); 
    0:0:C(4,-2) = -0.082(21); 
;
_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
    6.8(4)e3, -1.03(7)e3, 43.7(30), 3.0(4), -16(10), 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        0.00800
_pd_proc_ls_prof_wR_expected     0.03585
_pd_proc_ls_prof_wR_factor       0.01244
_refine_ls_goodness_of_fit_all   0.354
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.04872
_refine_ls_shift/su_max          0.0041
_refine_ls_wR_factor_obs         0.01247
_reflns_d_resolution_high        1.111
_reflns_d_resolution_low         5.912
_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             178
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_026rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        233.138(16)
_cod_database_code               7241848
_refine_ls_r_f_factor            0.03164
_gsas_proc_ls_prof_r_b_factor    0.01404
_gsas_proc_ls_prof_wr_b_factor   0.02344