The crystal structure and luminescence properties of a novel green-yellow emitting Ca<sub>1.5</sub>Mg<sub>0.5</sub>Si<sub>1-x</sub>Li<sub>x</sub>O<sub>4-δ</sub>:Ce<sup>3+</sup> phosphor with high quantum efficiency and thermal stability.
Ji, Weiwei; Xia, Zhiguo; Liu, Ke; Ali Khan, Sayed; Hao, Luyuan; Xu, Xin; Yin, Liangjun; Molokeev, Maxim S.; Agathopoulos, Simeon; Yang, Wenyun; Ma, Xiaobai; Sun, Kai; da Silva, Ivan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9834–9844; doi:10.1039/c8dt02241k

data_7046944
_publ_section_title
;
 The crystal structure and luminescence properties of a novel green-yellow
 emitting
 Ca<sub>1.5</sub>Mg<sub>0.5</sub>Si<sub>1-x</sub>Li<sub>x</sub>O<sub>4-\d</sub>:Ce<sup>3+</sup>
 phosphor with high quantum efficiency and thermal stability.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9834
_journal_page_last               9844
_journal_paper_doi               10.1039/c8dt02241k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
;
Li0.16 O8 Si1.84, Li0.15 O8 Si1.85, 6.042(Ca), 1.958(Mg)
;
_chemical_formula_sum            'Ca6.04 Li0.3 Mg1.96 O16 Si3.7'
_chemical_formula_weight         651.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.575(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.9978(6)
_cell_length_b                   6.6592(8)
_cell_length_c                   11.1836(13)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.55
_cell_volume                     372.19(8)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6097
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.561
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_description       block
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0116P)^2^+0.5133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                764
_reflns_number_total             933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02241k2.cif
_cod_data_source_block           f
_cod_depositor_comments
'Adding full bibliography for 7046944--7046945.cif.'
_cod_original_formula_sum        'Ca6.04 Li0.30 Mg1.96 O16 Si3.70'
_cod_database_code               7046944
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38452
_shelx_hkl_checksum              10221