Crystal and Electronic Structures of Neptunium Nitrides Synthesized Using a Fluoride Route
G. W. Chinthaka Silva; Philippe F. Weck; Eunja Kim; Charles B. Yeamans; Gary S. Cerefice; Alfred P. Sattelberger; Kenneth R. Czerwinski; Journal of the American Chemical Society 134 (2012) 3111–3119; doi:10.1021/ja209503n

data_4117453
_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_name        'G. W. Chinthaka Silva'
_publ_section_title
;
 Crystal and Electronic Structures of Neptunium Nitrides Synthesized Using
 a Fluoride Route
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3111
_journal_page_last               3119
_journal_paper_doi               10.1021/ja209503n
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        Syn
_chemical_formula_analytical     'N3 Np2'
_chemical_formula_moiety         'N3 Np2'
_chemical_formula_structural     'N3 Np2'
_chemical_formula_sum            'N3 Np2'
_chemical_formula_weight         516.117
_chemical_name_common            'Neptunium nitride'
_chemical_name_systematic        ' Neptunium nitride'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name               'G. W. Chinthaka Silva'
_audit_creation_date             2011-09-21T19:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-09-21T19:27  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.6513(4)
_cell_length_b                   10.6513
_cell_length_c                   10.6513
_cell_measurement_temperature    298
_cell_volume                     1208.39(5)
_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    11.348
_pd_block_id
2011-09-21T19:27|NP2N3|._W._Chinthaka_Silva|Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Brown
_pd_char_particle_morphology     Plate-like
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        81.995
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        9000
_pd_meas_scan_method             Step
_pd_phase_name                   Np2N3
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        81.995
_pd_proc_2theta_range_min        10.003
_pd_proc_info_datetime           2011-09-21T18:14:20
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    123.027     2:   -134.427     3:    54.8040     4:    4.21795    
      5:   -27.0623     6:    25.9158     7:   -10.1778     8:   -4.94410    
      9:    12.1458    10:   -12.5884    11:    9.48554    12:   -6.43253    
     13:    3.18345    14:   -1.62405    
;
_pd_proc_ls_prof_R_factor        0.0578
_pd_proc_ls_prof_wR_expected     0.0835
_pd_proc_ls_prof_wR_factor       0.0772
_pd_proc_number_of_points        9000
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04038
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.176
_reflns_d_resolution_low         5.326
_reflns_limit_h_max              10
_reflns_limit_h_min              1
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             149
_cod_data_source_file            ja209503n_si_002.cif
_cod_data_source_block           NP2N3_publ
_cod_original_cell_volume        1208.4(1)
_cod_database_code               4117453
_cod_database_fobs_code          4117453
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000