# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1536655'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2015-10-27
_chemical_formula_sum            'Al2 Cd O4'
_chemical_formula_weight         230.370
_cell_length_a                   14.2210(1)
_cell_length_b                   14.2210
_cell_length_c                   9.5733(1)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     1676.7(0)
_cell_formula_units_Z            18
_symmetry_int_tables_number      148
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  -R_3

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 2/3-x,1/3-y,1/3-z
11 2/3+y,1/3-x+y,1/3-z
12 2/3+x-y,1/3+x,1/3-z
13 1/3+x,2/3+y,2/3+z
14 1/3-y,2/3+x-y,2/3+z
15 1/3-x+y,2/3-x,2/3+z
16 1/3-x,2/3-y,2/3-z
17 1/3+y,2/3-x+y,2/3-z
18 1/3+x-y,2/3+x,2/3-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cd ? 1.200
Al ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cd1 Cd 0.2061(1) 0.1835(1) 0.2456(2) 1.000 18 f ? d Uiso 0.02612(26)
Al1 Al 0.2072(4) 0.1977(4) 0.5818(8) 1.000 18 f ? d Uiso 0.0260(14)
Al2 Al 0.2166(5) 0.1970(4) 0.9170(8) 1.000 18 f ? d Uiso 0.0229(13)
O1 O 0.3425(6) 0.3469(7) 0.2456(24) 1.000 18 f ? d Uiso 0.0147(21)
O2 O 0.2201(6) 0.1110(7) 0.0494(11) 1.000 18 f ? d Uiso 0.0221(34)
O3 O 0.2172(8) 0.1210(7) 0.4467(11) 1.000 18 f ? d Uiso 0.027(4)
O4 O 0.1935(7) 0.1391(5) 0.7514(12) 1.000 18 f ? d Uiso 0.0234(24)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Al1 . . 3.225(7) no
Cd1 Al1 . 5_556 3.155(6) no
Cd1 Al2 . 1_554 3.151(7) no
Cd1 Al2 . 5_556 3.226(7) no
Cd1 Al2 . 6_556 3.306(6) no
Cd1 Al2 . 8_554 3.290(5) no
Cd1 O1 . . 2.157(7) no
Cd1 O2 . . 2.199(9) no
Cd1 O3 . . 2.159(10) no
Cd1 O4 . 6_556 2.232(7) no
Al1 Cd1 . . 3.225(7) no
Al1 Cd1 . 6_556 3.155(6) no
Al1 Al2 . 15_554 3.121(6) no
Al1 O1 . 8 1.749(10) no
Al1 O3 . . 1.743(10) no
Al1 O3 . 6_556 1.756(9) no
Al1 O4 . . 1.790(11) no
Al2 Cd1 . 1_556 3.151(7) no
Al2 Cd1 . 5_556 3.306(6) no
Al2 Cd1 . 6_556 3.226(7) no
Al2 Cd1 . 15 3.290(5) no
Al2 Al1 . 8 3.121(6) no
Al2 O1 . 15 1.768(9) no
Al2 O2 . 1_556 1.779(10) no
Al2 O2 . 6_556 1.747(9) no
Al2 O4 . . 1.741(11) no
O1 Cd1 . . 2.157(7) no
O1 Al1 . 15_554 1.749(10) no
O1 Al2 . 8_554 1.768(9) no
O2 Cd1 . . 2.199(9) no
O2 Al2 . 1_554 1.779(10) no
O2 Al2 . 5_556 1.747(9) no
O3 Cd1 . . 2.159(10) no
O3 Al1 . . 1.743(10) no
O3 Al1 . 5_556 1.756(9) no
O4 Cd1 . 5_556 2.232(7) no
O4 Al1 . . 1.790(11) no
O4 Al2 . . 1.741(11) no

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
O1 Cd1 O2 . . . 105.2(6) no
O1 Cd1 O3 . . . 103.4(7) no
O1 Cd1 O4 . . 6_556 107.98(31) no
O2 Cd1 O3 . . . 121.74(28) no
O2 Cd1 O4 . . 6_556 110.96(34) no
O3 Cd1 O4 . . 6_556 106.64(35) no
O1 Al1 O3 8 . . 109.8(8) no
O1 Al1 O3 8 . 6_556 104.1(5) no
O1 Al1 O4 8 . . 109.9(9) no
O3 Al1 O3 . . 6_556 110.2(6) no
O3 Al1 O4 . . . 114.0(5) no
O3 Al1 O4 6_556 . . 108.5(6) no
O1 Al2 O2 15 . 1_556 111.9(8) no
O1 Al2 O2 15 . 6_556 108.0(5) no
O1 Al2 O4 15 . . 108.5(9) no
O2 Al2 O2 1_556 . 6_556 109.0(5) no
O2 Al2 O4 1_556 . . 112.8(5) no
O2 Al2 O4 6_556 . . 106.3(7) no
Cd1 O1 Al1 . . 15_554 121.3(5) no
Cd1 O1 Al2 . . 8_554 113.5(5) no
Al1 O1 Al2 15_554 . 8_554 125.1(5) no
Cd1 O2 Al2 . . 1_554 104.3(4) no
Cd1 O2 Al2 . . 5_556 109.2(6) no
Al2 O2 Al2 1_554 . 5_556 143.8(6) no
Cd1 O3 Al1 . . . 111.0(5) no
Cd1 O3 Al1 . . 5_556 107.0(6) no
Al1 O3 Al1 . . 5_556 139.2(7) no
Cd1 O4 Al1 5_556 . . 115.3(5) no
Cd1 O4 Al2 5_556 . . 112.0(5) no
Al1 O4 Al2 . . . 130.9(4) no
