# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound
_database_code_depnum_ccdc_archive 'CCDC 2225570'
loop_
_audit_author_name
_audit_author_address
'Saifang Huang'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '0.0225Ce, 0.1275K, O4 Si, 1.85Sr'
_chemical_formula_structural     'Ce0.0225 Sr1.85 K0.1275 (Si O4)'
_chemical_formula_sum            'Ce0.0225 K0.1275 O4 Si Sr1.85'
_chemical_formula_weight         262.25
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
si 6.29150 2.43860 3.03530 32.33370 1.98910 0.67850 1.54100 81.69370 1.14070
0.24400 0.33000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640
-0.46500 1.82000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ce 21.16710 2.81219 19.76950 0.22684 11.85130 17.60830 3.33049 127.11300
1.86264 -2.17000 9.64800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k 8.21860 12.79490 7.43980 0.77480 1.05190 213.18700 0.86590 41.68410 1.42280
0.36500 1.06600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P m n b'
_symmetry_space_group_name_Hall  '-P 2bc 2a'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y,-z
-x+1/2,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
-x,-y,-z
-x+1/2,y,z
x+1/2,-y+1/2,z+1/2
x,y+1/2,-z+1/2

_cell_length_a                   5.66237(11)
_cell_length_b                   7.07901(13)
_cell_length_c                   9.73922(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     390.387(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298

_exptl_crystal_F_000             480.0
_exptl_crystal_description       'crystal in powder form'
_exptl_crystal_density_diffrn    4.4620

_diffrn_ambient_temperature      298
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_device_type  local
_pd_meas_scan_method             step
_pd_meas_number_of_points        4932
_pd_meas_2theta_range_min        10.11982
_pd_meas_2theta_range_max        110.00263
_pd_meas_2theta_range_inc        0.020260


#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.5209
_pd_proc_ls_prof_wR_factor       12.0198
_pd_proc_ls_prof_wR_expected     6.2956

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       14.7041
_pd_proc_ls_prof_cwR_factor      17.5923
_pd_proc_ls_prof_cwR_expected    9.2143

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            3.6452
_pd_proc_ls_prof_echi2           3.2818
_refine_ls_goodness_of_fit_all   1.9092

#  Items related to LS refinement

_refine_ls_R_I_factor            5.7439
_refine_ls_number_reflns         569
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0834
_pd_proc_2theta_range_max        109.9662
_pd_proc_2theta_range_inc        0.020260
_pd_proc_wavelength              1.54180

_computing_structure_refinement  FULLPROF


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Si1 0.25000 0.7765(7) 0.5837(8) 0.0430(19) 1.00000 Uiso Si
Sr2 0.2734(9) -0.0013(2) 0.30252(17) 0.0336(7) 0.473(7) Uiso Sr
Ce2 0.2734(9) -0.0013(2) 0.30252(17) 0.0336(7) 0.011(7) Uiso Ce
K2 0.2734(9) -0.0013(2) 0.30252(17) 0.0336(7) 0.01574 Uiso K
Sr1 0.2697(13) 0.3400(2) 0.57946(20) 0.0336(7) 0.452(7) Uiso Sr
K1 0.2697(13) 0.3400(2) 0.57946(20) 0.0336(7) 0.048(7) Uiso K
O1 0.312(2) 1.0050(12) 0.5697(10) 0.021(2) 0.50000 Uiso O
O2 0.302(2) 0.6661(17) 0.4261(10) 0.021(2) 0.50000 Uiso O
O3 0.030(2) 0.7312(15) 0.6863(17) 0.021(2) 0.50000 Uiso O
O4 0.01081 0.68822 0.64710 0.021(2) 0.50000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr2 O2 2.527(11) 1_566 11_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Sr2 O3 3_576 1_566 11_455 68.2(3) ?




_exptl_crystal_colour            white
_exptl_crystal_preparation       Luminescent
