Illuminating Nitridoberylloaluminates: The Highly Efficient Red-Emitting Phosphor Sr2[BeAl3N5]:Eu2+
Elzer, Eugenia; Strobel, Philipp; Weiler, Volker; Schmidt, Peter J.; Schnick, Wolfgang; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02037

data_4003637
_publ_section_title
;
 Illuminating Nitridoberylloaluminates: The Highly Efficient Red-Emitting
 Phosphor Sr2[BeAl3N5]:Eu2+
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02037
_journal_year                    2020
_chemical_formula_sum            'Al3 Be N5 Sr2'
_chemical_formula_weight         335.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.22(3)
_cell_angle_beta                 112.619(19)
_cell_angle_gamma                104.020(17)
_cell_formula_units_Z            2
_cell_length_a                   6.061(2)
_cell_length_b                   6.982(3)
_cell_length_c                   7.872(4)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      3.90
_cell_volume                     280.5(2)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12457
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.976
_diffrn_reflns_theta_min         2.981
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    19.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2015/15 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3095
_reflns_number_total             4490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c02037_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4003637
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27825
_shelx_hkl_checksum              70673