# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1818027'
_audit_update_record             
;
2018-04-09 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Gd In O3'
_chemical_formula_weight         320.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6(3)cm

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

_cell_length_a                   6.3301(4)
_cell_length_b                   6.3301(4)
_cell_length_c                   12.3340(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     428.01(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1368
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      26.92

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    30.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1676
_exptl_absorpt_correction_T_max  0.5771
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4354
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         27.51
_reflns_number_total             383
_reflns_number_gt                293
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.1184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         383
_refine_ls_number_parameters     28
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.3333 0.6667 0.0321 0.0077(3) Uani 1 3 d S . .
Gd2 Gd 0.0000 0.0000 0.00000(12) 0.0050(4) Uani 1 6 d S . .
In1 In 0.3331(6) 0.0000 0.26881(16) 0.00360(19) Uani 1 2 d S . .
O1 O 0.312(3) 0.0000 0.0986(11) 0.0085(16) Uani 1 2 d S . .
O2 O 0.361(3) 0.0000 0.4351(9) 0.011(2) Uani 1 2 d S . .
O3 O 0.6667 0.3333 0.2497(14) 0.0085(16) Uani 1 3 d S . .
O4 O 0.0000 0.0000 0.300(2) 0.0085(16) Uani 1 6 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.328(10) 1_565 ?
Gd1 O1 2.328(10) 2 ?
Gd1 O1 2.328(10) 3_665 ?
Gd1 O2 2.355(9) 5_564 ?
Gd1 O2 2.355(9) 4_664 ?
Gd1 O2 2.355(9) 6_554 ?
Gd1 O3 2.683(17) 10 ?
Gd1 In1 3.603(2) 1_565 ?
Gd1 In1 3.603(2) 2 ?
Gd1 In1 3.603(2) 3_665 ?
Gd1 Gd1 3.6547(2) 10_455 ?
Gd1 Gd1 3.6547(2) 10_565 ?
Gd2 O1 2.322(18) 2 ?
Gd2 O1 2.322(18) . ?
Gd2 O1 2.322(18) 3 ?
Gd2 O2 2.421(17) 5_554 ?
Gd2 O2 2.421(17) 6_554 ?
Gd2 O2 2.421(17) 4_554 ?
Gd2 O4 2.47(3) 4_554 ?
Gd2 In1 3.546(3) 5_554 ?
Gd2 In1 3.546(3) 4_554 ?
Gd2 In1 3.546(3) 6_554 ?
Gd2 Gd1 3.6761(3) 10_455 ?
Gd2 Gd1 3.6761(3) 1_545 ?
In1 O2 2.058(12) . ?
In1 O1 2.104(14) . ?
In1 O3 2.124(3) 10_545 ?
In1 O3 2.124(3) . ?
In1 O4 2.144(6) . ?
In1 Gd2 3.546(3) 4 ?
In1 Gd1 3.603(2) 1_545 ?
In1 Gd1 3.603(2) 10 ?
O1 Gd1 2.328(10) 1_545 ?
O1 Gd1 2.328(10) 10 ?
O2 Gd1 2.355(9) 7_655 ?
O2 Gd1 2.355(9) 4_665 ?
O2 Gd2 2.421(17) 4 ?
O3 In1 2.124(3) 2_655 ?
O3 In1 2.124(3) 3_665 ?
O3 Gd1 2.683(17) 10 ?
O4 In1 2.144(6) 3 ?
O4 In1 2.144(6) 2 ?
O4 Gd2 2.47(3) 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_3
_geom_angle_publ_flag
O1 Gd1 O1 108.3(3) 1_565 2 ?
O1 Gd1 O1 108.3(3) 1_565 3_665 ?
O1 Gd1 O1 108.3(3) 2 3_665 ?
O1 Gd1 O2 78.0(7) 1_565 5_564 ?
O1 Gd1 O2 76.1(5) 2 5_564 ?
O1 Gd1 O2 170.0(5) 3_665 5_564 ?
O1 Gd1 O2 76.1(5) 1_565 4_664 ?
O1 Gd1 O2 170.0(5) 2 4_664 ?
O1 Gd1 O2 78.0(7) 3_665 4_664 ?
O2 Gd1 O2 96.5(3) 5_564 4_664 ?
O1 Gd1 O2 170.0(5) 1_565 6_554 ?
O1 Gd1 O2 78.0(7) 2 6_554 ?
O1 Gd1 O2 76.1(5) 3_665 6_554 ?
O2 Gd1 O2 96.5(3) 5_564 6_554 ?
O2 Gd1 O2 96.5(3) 4_664 6_554 ?
O1 Gd1 O3 69.4(3) 1_565 10 ?
O1 Gd1 O3 69.4(3) 2 10 ?
O1 Gd1 O3 69.4(3) 3_665 10 ?
O2 Gd1 O3 120.5(2) 5_564 10 ?
O2 Gd1 O3 120.5(2) 4_664 10 ?
O2 Gd1 O3 120.5(2) 6_554 10 ?
O1 Gd1 In1 33.6(3) 1_565 1_565 ?
O1 Gd1 In1 90.8(4) 2 1_565 ?
O1 Gd1 In1 87.9(3) 3_665 1_565 ?
O2 Gd1 In1 101.1(4) 5_564 1_565 ?
O2 Gd1 In1 97.3(2) 4_664 1_565 ?
O2 Gd1 In1 156.2(2) 6_554 1_565 ?
O3 Gd1 In1 35.87(3) 10 1_565 ?
O1 Gd1 In1 87.9(3) 1_565 2 ?
O1 Gd1 In1 33.6(3) 2 2 ?
O1 Gd1 In1 90.8(4) 3_665 2 ?
O2 Gd1 In1 97.3(2) 5_564 2 ?
O2 Gd1 In1 156.2(2) 4_664 2 ?
O2 Gd1 In1 101.1(4) 6_554 2 ?
O3 Gd1 In1 35.87(3) 10 2 ?
In1 Gd1 In1 60.98(5) 1_565 2 ?
O1 Gd1 In1 90.8(4) 1_565 3_665 ?
O1 Gd1 In1 87.9(3) 2 3_665 ?
O1 Gd1 In1 33.6(3) 3_665 3_665 ?
O2 Gd1 In1 156.2(2) 5_564 3_665 ?
O2 Gd1 In1 101.1(4) 4_664 3_665 ?
O2 Gd1 In1 97.3(2) 6_554 3_665 ?
O3 Gd1 In1 35.87(3) 10 3_665 ?
In1 Gd1 In1 60.98(5) 1_565 3_665 ?
In1 Gd1 In1 60.98(5) 2 3_665 ?
O1 Gd1 Gd1 87.2(4) 1_565 10_455 ?
O1 Gd1 Gd1 38.3(3) 2 10_455 ?
O1 Gd1 Gd1 146.5(4) 3_665 10_455 ?
O2 Gd1 Gd1 39.1(3) 5_564 10_455 ?
O2 Gd1 Gd1 135.4(4) 4_664 10_455 ?
O2 Gd1 Gd1 93.7(4) 6_554 10_455 ?
O3 Gd1 Gd1 90.000(1) 10 10_455 ?
In1 Gd1 Gd1 89.98(5) 1_565 10_455 ?
In1 Gd1 Gd1 59.520(19) 2 10_455 ?
In1 Gd1 Gd1 120.50(5) 3_665 10_455 ?
O1 Gd1 Gd1 38.3(3) 1_565 10_565 ?
O1 Gd1 Gd1 146.5(4) 2 10_565 ?
O1 Gd1 Gd1 87.2(4) 3_665 10_565 ?
O2 Gd1 Gd1 93.7(4) 5_564 10_565 ?
O2 Gd1 Gd1 39.1(3) 4_664 10_565 ?
O2 Gd1 Gd1 135.4(4) 6_554 10_565 ?
O3 Gd1 Gd1 90.0 10 10_565 ?
In1 Gd1 Gd1 59.520(19) 1_565 10_565 ?
In1 Gd1 Gd1 120.50(5) 2 10_565 ?
In1 Gd1 Gd1 89.98(5) 3_665 10_565 ?
Gd1 Gd1 Gd1 120.0 10_455 10_565 ?
O1 Gd2 O1 95.1(4) 2 . ?
O1 Gd2 O1 95.1(4) 2 3 ?
O1 Gd2 O1 95.1(4) . 3 ?
O1 Gd2 O2 167.7(5) 2 5_554 ?
O1 Gd2 O2 76.8(2) . 5_554 ?
O1 Gd2 O2 76.8(2) 3 5_554 ?
O1 Gd2 O2 76.8(2) 2 6_554 ?
O1 Gd2 O2 76.8(2) . 6_554 ?
O1 Gd2 O2 167.7(5) 3 6_554 ?
O2 Gd2 O2 109.6(3) 5_554 6_554 ?
O1 Gd2 O2 76.8(2) 2 4_554 ?
O1 Gd2 O2 167.7(5) . 4_554 ?
O1 Gd2 O2 76.8(2) 3 4_554 ?
O2 Gd2 O2 109.6(3) 5_554 4_554 ?
O2 Gd2 O2 109.6(3) 6_554 4_554 ?
O1 Gd2 O4 121.6(3) 2 4_554 ?
O1 Gd2 O4 121.6(3) . 4_554 ?
O1 Gd2 O4 121.6(3) 3 4_554 ?
O2 Gd2 O4 70.7(3) 5_554 4_554 ?
O2 Gd2 O4 70.7(3) 6_554 4_554 ?
O2 Gd2 O4 70.7(3) 4_554 4_554 ?
O1 Gd2 In1 158.1(3) 2 5_554 ?
O1 Gd2 In1 99.7(3) . 5_554 ?
O1 Gd2 In1 99.7(3) 3 5_554 ?
O2 Gd2 In1 34.2(3) 5_554 5_554 ?
O2 Gd2 In1 90.8(2) 6_554 5_554 ?
O2 Gd2 In1 90.8(2) 4_554 5_554 ?
O4 Gd2 In1 36.48(6) 4_554 5_554 ?
O1 Gd2 In1 99.7(3) 2 4_554 ?
O1 Gd2 In1 158.1(3) . 4_554 ?
O1 Gd2 In1 99.7(3) 3 4_554 ?
O2 Gd2 In1 90.8(2) 5_554 4_554 ?
O2 Gd2 In1 90.8(2) 6_554 4_554 ?
O2 Gd2 In1 34.2(3) 4_554 4_554 ?
O4 Gd2 In1 36.48(6) 4_554 4_554 ?
In1 Gd2 In1 61.98(9) 5_554 4_554 ?
O1 Gd2 In1 99.7(3) 2 6_554 ?
O1 Gd2 In1 99.7(3) . 6_554 ?
O1 Gd2 In1 158.1(3) 3 6_554 ?
O2 Gd2 In1 90.8(2) 5_554 6_554 ?
O2 Gd2 In1 34.2(3) 6_554 6_554 ?
O2 Gd2 In1 90.8(2) 4_554 6_554 ?
O4 Gd2 In1 36.48(6) 4_554 6_554 ?
In1 Gd2 In1 61.98(9) 5_554 6_554 ?
In1 Gd2 In1 61.98(9) 4_554 6_554 ?
O1 Gd2 Gd1 37.8(2) 2 10_455 ?
O1 Gd2 Gd1 132.6(2) . 10_455 ?
O1 Gd2 Gd1 86.77(3) 3 10_455 ?
O2 Gd2 Gd1 148.01(10) 5_554 10_455 ?
O2 Gd2 Gd1 92.04(3) 6_554 10_455 ?
O2 Gd2 Gd1 39.02(17) 4_554 10_455 ?
O4 Gd2 Gd1 96.18(2) 4_554 10_455 ?
In1 Gd2 Gd1 126.76(6) 5_554 10_455 ?
In1 Gd2 Gd1 64.83(4) 4_554 10_455 ?
In1 Gd2 Gd1 94.969(17) 6_554 10_455 ?
O1 Gd2 Gd1 132.6(2) 2 1_545 ?
O1 Gd2 Gd1 37.8(2) . 1_545 ?
O1 Gd2 Gd1 86.77(3) 3 1_545 ?
O2 Gd2 Gd1 39.02(17) 5_554 1_545 ?
O2 Gd2 Gd1 92.04(3) 6_554 1_545 ?
O2 Gd2 Gd1 148.01(10) 4_554 1_545 ?
O4 Gd2 Gd1 96.18(2) 4_554 1_545 ?
In1 Gd2 Gd1 64.83(4) 5_554 1_545 ?
In1 Gd2 Gd1 126.76(6) 4_554 1_545 ?
In1 Gd2 Gd1 94.969(17) 6_554 1_545 ?
Gd1 Gd2 Gd1 167.63(4) 10_455 1_545 ?
O2 In1 O1 178.6(9) . . ?
O2 In1 O3 93.9(5) . 10_545 ?
O1 In1 O3 85.4(5) . 10_545 ?
O2 In1 O3 93.9(5) . . ?
O1 In1 O3 85.4(5) . . ?
O3 In1 O3 118.7(2) 10_545 . ?
O2 In1 O4 84.5(8) . . ?
O1 In1 O4 96.8(8) . . ?
O3 In1 O4 120.62(10) 10_545 . ?
O3 In1 O4 120.62(10) . . ?
O2 In1 Gd2 41.4(5) . 4 ?
O1 In1 Gd2 140.0(5) . 4 ?
O3 In1 Gd2 112.7(4) 10_545 4 ?
O3 In1 Gd2 112.7(4) . 4 ?
O4 In1 Gd2 43.1(7) . 4 ?
O2 In1 Gd1 141.5(3) . 1_545 ?
O1 In1 Gd1 37.8(3) . 1_545 ?
O3 In1 Gd1 47.7(5) 10_545 1_545 ?
O3 In1 Gd1 101.6(4) . 1_545 ?
O4 In1 Gd1 115.8(6) . 1_545 ?
Gd2 In1 Gd1 145.68(6) 4 1_545 ?
O2 In1 Gd1 141.5(3) . 10 ?
O1 In1 Gd1 37.8(3) . 10 ?
O3 In1 Gd1 101.6(4) 10_545 10 ?
O3 In1 Gd1 47.7(5) . 10 ?
O4 In1 Gd1 115.8(6) . 10 ?
Gd2 In1 Gd1 145.68(6) 4 10 ?
Gd1 In1 Gd1 60.96(4) 1_545 10 ?
In1 O1 Gd2 125.1(7) . . ?
In1 O1 Gd1 108.7(5) . 1_545 ?
Gd2 O1 Gd1 104.5(4) . 1_545 ?
In1 O1 Gd1 108.7(5) . 10 ?
Gd2 O1 Gd1 104.5(4) . 10 ?
Gd1 O1 Gd1 103.4(6) 1_545 10 ?
In1 O2 Gd1 122.6(3) . 7_655 ?
In1 O2 Gd1 122.6(3) . 4_665 ?
Gd1 O2 Gd1 101.8(5) 7_655 4_665 ?
In1 O2 Gd2 104.4(7) . 4 ?
Gd1 O2 Gd2 100.6(4) 7_655 4 ?
Gd1 O2 Gd2 100.6(4) 4_665 4 ?
In1 O3 In1 118.78(17) 2_655 . ?
In1 O3 In1 118.78(17) 2_655 3_665 ?
In1 O3 In1 118.78(17) . 3_665 ?
In1 O3 Gd1 96.4(4) 2_655 10 ?
In1 O3 Gd1 96.4(4) . 10 ?
In1 O3 Gd1 96.4(4) 3_665 10 ?
In1 O4 In1 116.8(4) 3 . ?
In1 O4 In1 116.8(4) 3 2 ?
In1 O4 In1 116.8(4) . 2 ?
In1 O4 Gd2 100.4(7) 3 4 ?
In1 O4 Gd2 100.4(7) . 4 ?
In1 O4 Gd2 100.4(7) 2 4 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.308
