Synthesis, Structure, and Thermal Instability of the Cu2Ta4O11Phase
King, Nacole; Sommer, Roger D.; Watkins-Curry, Pilanda; Chan, Julia Y.; Maggard, Paul A.; Crystal Growth & Design 15 (2015) 552–; doi:10.1021/cg500987c

data_4512539
_publ_section_title
;
 Synthesis, Structure, and Thermal Instability of the Cu2Ta4O11Phase
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              552
_journal_paper_doi               10.1021/cg500987c
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '0.17(Cu12 O66 Ta24)'
_chemical_formula_sum            'Cu2 O11 Ta4'
_chemical_formula_weight         1027.52
_chemical_name_common            'Copper (I) Tantalum (V) Oxide (2/4/11)'
_chemical_properties_physical    semiconductor
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2014-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.2190(2)
_cell_length_b                   6.2190(2)
_cell_length_c                   37.1067(11)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      6.5427
_cell_measurement_theta_min      31.8702
_cell_volume                     1242.87(7)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'ShelXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            3079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.294
_diffrn_source_type              'Bruker-Nonius X8 Apex2'
_exptl_absorpt_coefficient_mu    57.723
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.237
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2630
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.278
_refine_diff_density_min         -3.174
_refine_diff_density_rms         0.807
_refine_ls_extinction_coef       Fsqd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+66.6320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                287
_reflns_number_total             287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500987c_si_002.cif
_cod_data_source_block           rds173
_cod_depositor_comments          'Adding full bibliography for 4512539.cif.'
_cod_original_cell_volume        1242.86(9)
_cod_database_code               4512539
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.252
_shelx_estimated_absorpt_t_min   0.109
_olex2_refinement_description
;
Fixed Sof: Cu1(0.335)
;