# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Al2O3
_audit_block_doi                 10.25505/fiz.icsd.cc2b917y
_database_code_depnum_ccdc_archive 'CCDC 2153639'
loop_
_audit_author_name
_audit_author_address
'Nadia Anwar'
;Tsinghua University
Pakistan
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   10.21921842
_cell_length_b                   10.31527322
_cell_length_c                   10.68568557
_cell_angle_alpha                91.09075049
_cell_angle_beta                 96.30388001
_cell_angle_gamma                94.38213036
_symmetry_Int_Tables_number      1
_chemical_formula_structural     Al2O3
_chemical_formula_sum            'Al40 O60'
_cell_volume                     1115.90972549
_cell_formula_units_Z            20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.64973075 0.57143286 0.61805010 1.0
Al Al1 1 0.56604228 0.00766938 0.36443406 1.0
Al Al2 1 0.07936609 0.70797023 0.44474418 1.0
Al Al3 1 0.02754963 0.63085844 0.05639373 1.0
Al Al4 1 0.62681754 0.86441435 0.12588178 1.0
Al Al5 1 0.05499937 0.13506313 0.33939665 1.0
Al Al6 1 0.66281749 0.29647509 0.46192332 1.0
Al Al7 1 0.05783997 0.97130507 0.03029929 1.0
Al Al8 1 0.80833713 0.76392020 0.94569904 1.0
Al Al9 1 0.92953601 0.39392868 0.31187841 1.0
Al Al10 1 0.21458362 0.67026083 0.80016800 1.0
Al Al11 1 0.29914887 0.22861479 0.91481563 1.0
Al Al12 1 0.28199066 0.96747223 0.77003488 1.0
Al Al13 1 0.54681404 0.70846629 0.37436529 1.0
Al Al14 1 0.90678050 0.86350613 0.22848181 1.0
Al Al15 1 0.02424210 0.18012430 0.89487916 1.0
Al Al16 1 0.13643787 0.37181636 0.11352397 1.0
Al Al17 1 0.15470413 0.20562995 0.61773104 1.0
Al Al18 1 0.53678269 0.04306718 0.63849824 1.0
Al Al19 1 0.58483539 0.30926726 0.98566624 1.0
Al Al20 1 0.51986382 0.30277130 0.70825526 1.0
Al Al21 1 0.21205157 0.83081950 0.23023322 1.0
Al Al22 1 0.50257957 0.77406394 0.67662444 1.0
Al Al23 1 0.77475009 0.91507691 0.75737911 1.0
Al Al24 1 0.82098929 0.59381904 0.38595790 1.0
Al Al25 1 0.85737492 0.12551444 0.55905107 1.0
Al Al26 1 0.27668074 0.98865518 0.47768084 1.0
Al Al27 1 0.52637808 0.53698780 0.83651847 1.0
Al Al28 1 0.28029615 0.51873327 0.61248772 1.0
Al Al29 1 0.32718180 0.61088062 0.05646667 1.0
Al Al30 1 0.87184441 0.44828186 0.90152505 1.0
Al Al31 1 0.22159387 0.54623959 0.29932384 1.0
Al Al32 1 0.69178957 0.55689813 0.15950238 1.0
Al Al33 1 0.79649164 0.29310592 0.70859976 1.0
Al Al34 1 0.82394152 0.12717466 0.12758683 1.0
Al Al35 1 0.95917461 0.57321259 0.62426148 1.0
Al Al36 1 0.52404982 0.26162110 0.20457216 1.0
Al Al37 1 0.01300307 0.87173252 0.72108529 1.0
Al Al38 1 0.39149977 0.03339599 0.07201417 1.0
Al Al39 1 0.35664511 0.25862036 0.45717811 1.0
O O40 1 0.42664856 0.92686477 0.71279236 1.0
O O41 1 0.68017222 0.20397298 0.08153596 1.0
O O42 1 0.20403189 0.84405629 0.39850224 1.0
O O43 1 0.37704947 0.66827382 0.30473891 1.0
O O44 1 0.01351456 0.45262430 0.03020724 1.0
O O45 1 0.92182140 0.21936201 0.25949112 1.0
O O46 1 0.69199609 0.11864474 0.45333358 1.0
O O47 1 0.41218716 0.22021222 0.06814898 1.0
O O48 1 0.04657942 0.00722570 0.86373628 1.0
O O49 1 0.62160000 0.66056938 0.76317119 1.0
O O50 1 0.49496240 0.08794544 0.23581440 1.0
O O51 1 0.89191009 0.98685691 0.65112180 1.0
O O52 1 0.23684774 0.13461041 0.38557440 1.0
O O53 1 0.24516277 0.34190587 0.54566908 1.0
O O54 1 0.44970015 0.97881924 0.47436773 1.0
O O55 1 0.43524640 0.58019436 0.95307037 1.0
O O56 1 0.17542266 0.83201867 0.79033412 1.0
O O57 1 0.16478654 0.24916480 0.00949638 1.0
O O58 1 0.28160235 0.48082642 0.15330782 1.0
O O59 1 0.64129820 0.17581432 0.73275205 1.0
O O60 1 0.17919055 0.65259007 0.96537872 1.0
O O61 1 0.77566757 0.96584172 0.18127688 1.0
O O62 1 0.87041905 0.60993904 0.96092073 1.0
O O63 1 0.44942021 0.29508229 0.85725839 1.0
O O64 1 0.59675144 0.85450047 0.30413345 1.0
O O65 1 0.65236720 0.60551067 0.31278084 1.0
O O66 1 0.22872080 0.59220909 0.46167480 1.0
O O67 1 0.87552094 0.46838243 0.73240928 1.0
O O68 1 0.77861453 0.38109180 0.38600184 1.0
O O69 1 0.69850141 0.71565515 0.08518726 1.0
O O70 1 0.32020293 0.05976189 0.90682847 1.0
O O71 1 0.66853888 0.42652429 0.88688622 1.0
O O72 1 0.98271878 0.53426964 0.44990221 1.0
O O73 1 0.10805156 0.39421868 0.27848730 1.0
O O74 1 0.36440660 0.74309236 0.18266182 1.0
O O75 1 0.79184536 0.61586523 0.54877808 1.0
O O76 1 0.15528735 0.23554836 0.78010265 1.0
O O77 1 0.53144167 0.67369351 0.53191891 1.0
O O78 1 0.73118810 0.90930610 0.91279288 1.0
O O79 1 0.35313060 0.67392435 0.70927880 1.0
O O80 1 0.88349535 0.78592891 0.79206930 1.0
O O81 1 0.88385790 0.27365903 0.86480821 1.0
O O82 1 0.96674109 0.81762932 0.07088900 1.0
O O83 1 0.49534043 0.30786202 0.37046703 1.0
O O84 1 0.01426173 0.16438656 0.49754685 1.0
O O85 1 0.63722060 0.90335981 0.64430732 1.0
O O86 1 0.20919685 0.03612473 0.62129967 1.0
O O87 1 0.44591624 0.46040188 0.68759153 1.0
O O88 1 0.85591250 0.52208103 0.21731887 1.0
O O89 1 0.91747910 0.75072246 0.34932792 1.0
O O90 1 0.12098840 0.66954353 0.21504043 1.0
O O91 1 0.03701346 0.98162084 0.26580541 1.0
O O92 1 0.13376747 0.53926808 0.69997484 1.0
O O93 1 0.48413730 0.90436061 0.04348599 1.0
O O94 1 0.58135124 0.41470597 0.12747391 1.0
O O95 1 0.95810474 0.10540961 0.04160771 1.0
O O96 1 0.02982152 0.74624629 0.59587343 1.0
O O97 1 0.43628895 0.18806214 0.59218253 1.0
O O98 1 0.64587974 0.38652894 0.60650957 1.0
O O99 1 0.22421525 0.95306399 0.11403332 1.0
####################################################################### 
# 
# 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_TiO2
_audit_block_doi                 10.25505/fiz.icsd.cc2b918z
_database_code_depnum_ccdc_archive 'CCDC 2153640'
loop_
_audit_author_name
_audit_author_address
'Nadia Anwar'
;Tsinghua University
Pakistan
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a                   4.84383200
_cell_length_b                   4.99585600
_cell_length_c                   9.44241000
_cell_angle_alpha                90.00000000
_cell_angle_beta                 90.00000000
_cell_angle_gamma                90.00000000
_symmetry_Int_Tables_number      1
_chemical_formula_structural     TiO2
_chemical_formula_sum            'Ti8 O16'
_cell_volume                     228.49770259
_cell_formula_units_Z            8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.74995600 0.95815200 0.61500000 1.0
Ti Ti1 1 0.25004400 0.54184800 0.11500000 1.0
Ti Ti2 1 0.75004400 0.45815200 0.38500000 1.0
Ti Ti3 1 0.24995600 0.04184800 0.88500000 1.0
Ti Ti4 1 0.25004400 0.04184800 0.38500000 1.0
Ti Ti5 1 0.74995600 0.45815200 0.88500000 1.0
Ti Ti6 1 0.24995600 0.54184800 0.61500000 1.0
Ti Ti7 1 0.75004400 0.95815200 0.11500000 1.0
O O8 1 0.63836400 0.62359500 0.71070900 1.0
O O9 1 0.36163600 0.87640500 0.21070900 1.0
O O10 1 0.86163600 0.12359500 0.28929100 1.0
O O11 1 0.13836400 0.37640500 0.78929100 1.0
O O12 1 0.36163600 0.37640500 0.28929100 1.0
O O13 1 0.63836400 0.12359500 0.78929100 1.0
O O14 1 0.13836400 0.87640500 0.71070900 1.0
O O15 1 0.86163600 0.62359500 0.21070900 1.0
O O16 1 0.99577500 0.26270400 0.52570400 1.0
O O17 1 0.00422500 0.23729600 0.02570400 1.0
O O18 1 0.50422500 0.76270400 0.47429600 1.0
O O19 1 0.49577500 0.73729600 0.97429600 1.0
O O20 1 0.00422500 0.73729600 0.47429600 1.0
O O21 1 0.99577500 0.76270400 0.97429600 1.0
O O22 1 0.49577500 0.23729600 0.52570400 1.0
O O23 1 0.50422500 0.26270400 0.02570400 1.0
