Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3
G. W. Chinthaka Silva; Charles B. Yeamans; Philppe F. Weck; John D. Hunn; Gary S. Cerefice; Alfred P. Sattelberger; Ken R. Czerwinski; Inorganic Chemistry 51 (2012) 3332–3340; doi:10.1021/ic300025b

data_4328598
_publ_contact_author_address
;University of Nevada, Las Vegas
Harry Reid Center for Environmental Studies
Box 454009, 4505 Maryland Parkway
Las Vegas, NV 89154 USA            
;
_publ_contact_author_email       chinthaka.silva@gmail.com
_publ_contact_author_fax         865
_publ_contact_author_name        'G. W. Chinthaka Silva'
_publ_contact_author_phone       865
_publ_section_title
;
 Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3332
_journal_page_last               3340
_journal_paper_doi               10.1021/ic300025b
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        Syn
_chemical_formula_analytical     'N3 Th2'
_chemical_formula_moiety         'N3 Th2'
_chemical_formula_structural     'N3 Th2'
_chemical_formula_sum            'N3 Th2'
_chemical_formula_weight         506.10
_chemical_name_common            'Thorium Nitride'
_chemical_name_systematic        ' Thorium Nitride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_author_name               'G. W. Chinthaka SIlva'
_audit_creation_date             2012-01-04T13:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-01-04T13:12  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.8855(11)
_cell_length_b                   3.8855
_cell_length_c                   6.1846(18)
_cell_measurement_temperature    298
_cell_volume                     80.86(3)
_computing_data_collection       'PANalytical X'Pert HighScore Plus'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD Diffractometer'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'Sealed Tube'
_diffrn_source_target            Cu
_diffrn_source_type              K\a
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    10.393
_pd_block_id
2012-01-04T13:12|TH2N3|._W._Chinthaka_SIlva|Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Yellow
_pd_char_particle_morphology     Plate-like
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        80.034
_pd_meas_2theta_range_min        10.002
_pd_meas_number_of_points        8755
_pd_meas_scan_method             step
_pd_phase_name                   Th2N3
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        80.034
_pd_proc_2theta_range_min        10.002
_pd_proc_info_datetime           2012-01-04T13:12:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 21 terms.
 Shifted Chebyshev function of 1st kind
      1:    90.2665     2:   -75.7756     3:    42.8352     4:   -19.0491    
      5:    14.4794     6:   -8.58251     7:    4.46944     8:   -1.80520    
      9:   0.169171    10:    1.86496    11:  -7.188720E-0212:   -1.29012    
     13:   0.480094    14:    1.19712    15:  -0.432473    16:  -0.379752    
     17:   0.587620    18:  -0.964277    19:   4.773930E-0220:  -0.138757    
     21:  -0.722508    
;
_pd_proc_ls_prof_R_factor        0.0751
_pd_proc_ls_prof_wR_expected     0.1046
_pd_proc_ls_prof_wR_factor       0.0994
_pd_proc_number_of_points        8755
_refine_ls_goodness_of_fit_all   0.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12032
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.210
_reflns_d_resolution_low         6.185
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -4
_reflns_number_total             29
_cod_data_source_file            ic300025b_si_001.cif
_cod_data_source_block           TH2N3_overall
_cod_original_cell_volume        80.86(4)
_cod_database_code               4328598
_cod_database_fobs_code          4328598
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000