Ba3Ga3N5—A Novel Host Lattice for Eu2±Doped Luminescent Materials with Unexpected Nitridogallate Substructure
Hintze, Frauke; Hummel, Franziska; Schmidt, Peter J.; Wiechert, Detlef; Schnick, Wolfgang; Chemistry of Materials 24 (2012) 402–; doi:10.1021/cm203323u

data_4001634
_publ_section_title
;
 Ba3Ga3N5---A Novel Host Lattice for Eu2+-Doped Luminescent Materials with
 Unexpected Nitridogallate Substructure
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              402
_journal_paper_doi               10.1021/cm203323u
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Ba3 Ga3 N5'
_chemical_formula_weight         691.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.801(3)
_cell_length_b                   8.3296(17)
_cell_length_c                   11.623(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.553
_cell_measurement_theta_min      2.58
_cell_volume                     1529.3(6)
_computing_cell_refinement       'IPDS software package (Stoe, 2002)'
_computing_data_collection       'IPDS software package (Stoe, 2002)'
_computing_data_reduction        'IPDS software package (Stoe, 2002)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7973
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    25.553
_exptl_absorpt_correction_T_max  0.85211
_exptl_absorpt_correction_T_min  0.47178
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'from equivalents'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.034
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.581
_refine_ls_extinction_coef       0.00082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                1616
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm203323u_si_001.cif
_cod_data_source_block           c2c
_cod_original_cell_volume        1529.3(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001634