Single Crystal Growth and Crystal Structure Analysis of Novel Orange-Red Emission Pure Nitride CaAl<sub>2</sub>Si<sub>4</sub>N<sub>8</sub>:Eu<sup>2+</sup> Phosphor.
Hasegawa, Shota; Hasegawa, Takuya; Kim, Sun Woog; Yamanashi, Ryota; Uematsu, Kazuyoshi; Toda, Kenji; Sato, Mineo; ACS omega 4 (2019) 9939–9945; doi:10.1021/acsomega.9b00606

data_4515145
_publ_section_title
;
 Single Crystal Growth and Crystal Structure Analysis of Novel Orange-Red
 Emission Pure Nitride
 CaAl<sub>2</sub>Si<sub>4</sub>N<sub>8</sub>:Eu<sup>2+</sup> Phosphor.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              9939
_journal_page_last               9945
_journal_paper_doi               10.1021/acsomega.9b00606
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'Al2 Ca N8 Si4'
_chemical_formula_sum            'Al2 Ca N8 Si4'
_chemical_formula_weight         318.44
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   7.9525(10)
_cell_length_b                   7.9525
_cell_length_c                   5.7712(9)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.96
_cell_volume                     316.09(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r1'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r1'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.223
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
;
 Flack x determined using 328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_number_parameters     47
_refine_ls_number_reflns         707
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.1764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                706
_reflns_number_total             707
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao9b00606_si_003.cif
_cod_data_source_block           Ca2Si5N8_4th
_cod_database_code               4515145
_shelx_res_checksum              8993
_shelx_hkl_checksum              33273