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_7241834
_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             2020-10-21T13:18
_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                 94.764(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7015(4)
_cell_length_b                   11.7503(4)
_cell_length_c                   4.13870(30)
_cell_measurement_pressure       1.857e7(5)
_cell_measurement_temperature    293
_cell_volume                     227.85(3)
_computing_data_reduction        Fit2D
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         1.857e7(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    5.7673
_exptl_crystal_description       'white powder'
_pd_block_id                     2020-10-21T13:18|clau1_017rietveld||id09a
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_number_of_points        2921
_pd_phase_name                   claudetiteI
_pd_prep_pressure                100.0(1)
_pd_prep_temperature             293
_pd_proc_info_datetime           2020-10-21T13:18
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 30 terms:
    906.7(9), 536.4(25), 243(5), -13020(13), -58961(12), 455429(18), 
    1.572431(3)e6, -8.836992(13)e6, -2.1397274(8)e7, 1.01372557(7)e8, 
    1.70895428(10)e8, -7.35360270(18)e8, -8.60498868(7)e8, 3.531847748(18)e9, 
    2.8696572353(30)e9, -1.1610050460(10)e10, -6.541869680(6)e9, 
    2.6688714604(5)e10, 1.0353872798(10)e10, -4.3306634631(15)e10, 
    -1.1372307564(11)e10, 4.9401439842(22)e10, 8.503308030(9)e9, 
    -3.8779304530(22)e10, -4.127560327(4)e9, 1.9952442679(13)e10, 
    1.171988033(6)e9, -6.059851363(7)e9, -1.47601791(17)e8, 8.2377813(4)e8, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(4,4) = 0.373(18); 0:0:C(6,6) = -0.168(19); 
    0:0:C(6,-2) = 0.012(22); 0:0:C(2,-2) = -0.159(11); 0:0:C(4,-4) = -0.177(17); 
    0:0:C(2,2) = 0.210(12); 0:0:C(4,0) = -0.131(14); 0:0:C(6,-6) = -0.079(22); 
    0:0:C(6,4) = -0.026(19); 0:0:C(4,2) = -0.224(14); 0:0:C(6,2) = 0.162(22); 
    0:0:C(6,-4) = -0.019(16); 0:0:C(6,0) = -0.220(21); 0:0:C(2,0) = 0.147(11); 
    0:0:C(4,-2) = 0.044(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
    2.37(32)e3, -2.1(4)e2, 10.0(19), 8.7(3), 61(9), 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        0.00562
_pd_proc_ls_prof_wR_expected     0.03438
_pd_proc_ls_prof_wR_factor       0.00825
_refine_ls_goodness_of_fit_all   0.243
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_R_Fsqd_factor         0.05433
_refine_ls_shift/su_max          0.0005
_refine_ls_wR_factor_obs         0.00826
_reflns_d_resolution_high        0.859
_reflns_d_resolution_low         5.875
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -4
_reflns_number_total             379
_cod_data_source_file            d0ce01401j3.cif
_cod_data_source_block           clau1_017rietveld
_cod_depositor_comments
'Adding full bibliography for 7241824--7241862.cif.'
_cod_original_cell_volume        227.850(13)
_cod_database_code               7241834
_refine_ls_r_f_factor            0.02723
_gsas_proc_ls_prof_r_b_factor    0.00887
_gsas_proc_ls_prof_wr_b_factor   0.01752