# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_LithiumCadmiumGadoliniumIodide
_database_code_depnum_ccdc_archive 'CCDC 2222205'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_POWD002_LithiumCadmiumGadoliniumIodide 
;
PROBLEM: refine_ls_goodness_of_fit_all is missing (this is chi, i.e.
         the square root of 'chi squared'). This should be
         present for a powder diffraction study.
RESPONSE: We did not report any GOF, as its definition is not suitable for up-to-date detectors. 
          Modern point sensitive Mythen detectors (the devices we used) provide large global and local count rates, 
		  smooth intensity distribution with little statistical fluctuations and a high dynamic range; 
		  therefor weak reflections can be accurately measure in proximity of strong peaks. 
		  In addition these devices are almost noise free. Accordingly the powder pattern is treated by the software like if the scan time was far too long, 
		  although the applied scan time was moderate (see Table S1 in the supporting information).
		  This leads to an artificial high GOF value, even for good fits. Hence we reported Rwp-, 
		  are R-F\^A^2^- and R-p-values as well as a figure (Table S1) showing the fit of the whole powder pattern 
		  as the quality of the refinement might be better judged be these criteria. 
		  This problem is well known to powder diffractionists using a synchrotron beam line source and 
		  a 2D image plate detector or an array of Mythen detectors. 
;

# end Validation Reply Form

_audit_creation_method           TOPAS

_chemical_name_common            Li1.5+5xGd0.5-xCd0.5-xI4
_chemical_formula_moiety         'Li2.2 Cd0.36 Gd0.36 I4'
_chemical_formula_sum            'Li2.2 Cd0.36 Gd0.36 I4'
_chemical_formula_weight         619.96

_cell_length_a                   8.5621(9)
_cell_length_b                   12.1258(15)
_cell_length_c                   4.2867(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.115(7)
_cell_angle_gamma                90
_cell_volume                     445.06(9)
_symmetry_space_group_name_H-M   C2/m
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z '
'x+1/2, -y+1/2, z '
'-x+1/2, -y+1/2, -z '

_cell_formula_units_Z            2
_cell_measurement_temperature    298

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            white

_exptl_crystal_density_diffrn    4.63

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Gd1 Gd+3 2 b 0.5 0 0 0.3560(15) 2.93(13)
Cd1 Cd+2 2 b 0.5 0 0 0.3560(15) 2.93(13)
Li1 Li+1 2 b 0.5 0 0 0.288(3) 2.93(13)
I1 I-1 4 g 0.2545(4) 0.5 0.492(3) 1 1.679(18)
I2 I-1 4 i 0 0.2572(4) 0 1 1.679(18)
Li2 Li+1 2 a 0.5 0.5 0 0.91(7) 5.0(17)
Li3 Li+1 4 f 0.75 0.75 0.5 0.51(3) 5.0(17)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity

Gd1 I1 6.756(4) 4

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I2 Gd1 I1 38.70(6) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================
# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'SLS (Swiss Light Source)'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      298
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Ag-tube
_diffrn_measurement_device_type  'Stoe-Stadi P'
_diffrn_detector                 
; 
 multi MYTHEN II (Dectris)   
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.55941
_diffrn_radiation_type           'Ag K\a'
_refine_ls_number_parameters     38
_pd_proc_ls_prof_R_factor        0.0479
_pd_proc_ls_prof_wR_factor       0.0543
_refine_ls_R_Fsqd_factor         0.0238
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        0.0
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_inc        0.001
_pd_proc_2theta_range_min        3.9
_pd_proc_2theta_range_max        58.0
_pd_proc_2theta_range_inc        0.001
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
