MBe20N14:Eu2+ (M = Sr, Ba): Highly Condensed Nitridoberyllates with Exceptional Highly Energetic Eu2+ Luminescence
Elzer, Eugenia; Niklaus, Robin; Strobel, Philipp J.; Weiler, Volker; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials 31 (2019) 3174–; doi:10.1021/acs.chemmater.8b05133

data_4003026
_publ_section_title
;
 MBe20N14:Eu2+ (M = Sr, Ba): Highly Condensed Nitridoberyllates with
 Exceptional Highly Energetic Eu2+ Luminescence
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3174
_journal_paper_doi               10.1021/acs.chemmater.8b05133
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Ba Be20 N14'
_chemical_formula_weight         513.68
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.540(6)
_cell_length_b                   6.540(6)
_cell_length_c                   12.214(11)
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      4.407
_cell_volume                     522.4(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXC Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.34A (Bruker AXC Inc., 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2014)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         3.336
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    3.829
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2015/15 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.266
_exptl_crystal_description       block-like
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                719
_reflns_number_total             722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b05133_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        522.4(10)
_cod_database_code               4003026
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              82240
_shelx_hkl_checksum              92745