Flux-mediated syntheses, structural characterization and low-temperature polymorphism of the p-type semiconductor Cu2Ta4O11
King, Nacole; Sullivan, Ian; Watkins-Curry, Pilanda; Chan, Julia Y.; Maggard, Paul A.; Journal of Solid State Chemistry 236 (2016) 10–18; doi:10.1016/j.jssc.2015.08.041

data_1561562
_publ_section_title
;
 Flux-mediated syntheses, structural characterization and low-temperature
 polymorphism of the p-type semiconductor Cu2Ta4O11
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              10
_journal_page_last               18
_journal_paper_doi               10.1016/j.jssc.2015.08.041
_journal_volume                  236
_journal_year                    2016
_chemical_formula_sum            'Cu2.06 O11 Ta4'
_chemical_formula_weight         1030.69
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.070(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7337(14)
_cell_length_b                   6.2506(3)
_cell_length_c                   12.8869(14)
_cell_volume                     830.82(15)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           K\a~1,2~
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00976
_pd_meas_2theta_range_max        80.04000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        7005
_pd_proc_info_datetime           2015-04-11T15:53
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 4 terms:
    1045(3), 54(7), -134(5), -25(9), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_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(2), -4.1(19), 4.4(4), 0(6), 0.0(5), 0.002, 
  Crystallite size model "isotropic" for RDS009_Cc (microns)
  parameters: Size, G/L mix
    1(6), 1.000, 
  Mustrain model "isotropic" for RDS009_Cc (10^6^)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.06712
_pd_proc_ls_prof_wR_expected     0.05447
_pd_proc_ls_prof_wR_factor       0.08587
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.517
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_R_Fsqd_factor         0.09653
_refine_ls_wR_factor_obs         0.08587
_reflns_d_resolution_high        1.199
_reflns_d_resolution_low         6.192
_reflns_limit_h_max              5
_reflns_limit_h_min              5
_reflns_limit_k_max              1
_reflns_limit_k_min              1
_reflns_limit_l_max              -10
_reflns_limit_l_min              -10
_reflns_number_total             250
_cod_data_source_file            JSSC-2016-236-10.cif
_cod_data_source_block           -50_RDS009_new_1.bak56
_cod_original_cell_volume        830.82(12)
_cod_database_code               1561562
_refine_ls_r_f_factor            0.11993
_gsas_proc_ls_prof_r_b_factor    0.06588
_gsas_proc_ls_prof_wr_b_factor   0.08418