# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LiAlSiSO
_database_code_depnum_ccdc_archive 'CCDC 1987562'
loop_
_audit_author_name
_audit_author_address
'Wenze Huang'
;Tokyo Institute of Technology
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_audit_creation_method           'Neutron diffraction'
_chemical_formula_moiety         'Li24.6 Al0.6 Si5.4 S21.6 O2.4'
_chemical_formula_sum            'Li24.6 Al0.6 Si5.4 S21.6 O2.4'
_chemical_formula_weight         1071.58
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_Int_Tables_number      216

_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_colour            red-brown

_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   time-of-flight
_diffrn_source_type              J-Parc
_diffrn_measurement_device_type  'iMateria at J-Parc'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  Z-Rietveld
_computing_publication_material  
'Oishi, R. et. al., (2009). Nuc. Instrum. Methods Phys. Res. 600, 94-96.'

_iucr_refine_instructions_details 
'Occupancy of Si and A1 is constrained at 0.9 and 0.1, respectively. '

_cell_length_a                   10.04314(3)
_cell_length_b                   10.04314(3)
_cell_length_c                   10.04314(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1012.998(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    298


loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 -y,+x,-z
5 -x,+z,-y
6 -z,+y,-x
7 +x,-y,-z
8 +z,-x,-y
9 +y,-z,-x
10 -y,-x,+z
11 -x,-z,+y
12 -z,-y,+x
13 -x,+y,-z
14 -z,+x,-y
15 -y,+z,-x
16 +y,+x,+z
17 +x,+z,+y
18 +z,+y,+x
19 -x,-y,+z
20 -z,-x,+y
21 -y,-z,+x
22 +y,-x,-z
23 +x,-z,-y
24 +z,-y,-x
25 +x,1/2+y,1/2+z
26 1/2+x,1/2+y,+z
27 1/2+x,+y,1/2+z
28 +z,1/2+x,1/2+y
29 1/2+z,1/2+x,+y
30 1/2+z,+x,1/2+y
31 +y,1/2+z,1/2+x
32 1/2+y,1/2+z,+x
33 1/2+y,+z,1/2+x
34 -y,1/2+x,1/2-z
35 1/2-y,1/2+x,-z
36 1/2-y,+x,1/2-z
37 -x,1/2+z,1/2-y
38 1/2-x,1/2+z,-y
39 1/2-x,+z,1/2-y
40 -z,1/2+y,1/2-x
41 1/2-z,1/2+y,-x
42 1/2-z,+y,1/2-x
43 +x,1/2-y,1/2-z
44 1/2+x,1/2-y,-z
45 1/2+x,-y,1/2-z
46 +z,1/2-x,1/2-y
47 1/2+z,1/2-x,-y
48 1/2+z,-x,1/2-y
49 +y,1/2-z,1/2-x
50 1/2+y,1/2-z,-x
51 1/2+y,-z,1/2-x
52 -y,1/2-x,1/2+z
53 1/2-y,1/2-x,+z
54 1/2-y,-x,1/2+z
55 -x,1/2-z,1/2+y
56 1/2-x,1/2-z,+y
57 1/2-x,-z,1/2+y
58 -z,1/2-y,1/2+x
59 1/2-z,1/2-y,+x
60 1/2-z,-y,1/2+x
61 -x,1/2+y,1/2-z
62 1/2-x,1/2+y,-z
63 1/2-x,+y,1/2-z
64 -z,1/2+x,1/2-y
65 1/2-z,1/2+x,-y
66 1/2-z,+x,1/2-y
67 -y,1/2+z,1/2-x
68 1/2-y,1/2+z,-x
69 1/2-y,+z,1/2-x
70 +y,1/2+x,1/2+z
71 1/2+y,1/2+x,+z
72 1/2+y,+x,1/2+z
73 +x,1/2+z,1/2+y
74 1/2+x,1/2+z,+y
75 1/2+x,+z,1/2+y
76 +z,1/2+y,1/2+x
77 1/2+z,1/2+y,+x
78 1/2+z,+y,1/2+x
79 -x,1/2-y,1/2+z
80 1/2-x,1/2-y,+z
81 1/2-x,-y,1/2+z
82 -z,1/2-x,1/2+y
83 1/2-z,1/2-x,+y
84 1/2-z,-x,1/2+y
85 -y,1/2-z,1/2+x
86 1/2-y,1/2-z,+x
87 1/2-y,-z,1/2+x
88 +y,1/2-x,1/2-z
89 1/2+y,1/2-x,-z
90 1/2+y,-x,1/2-z
91 +x,1/2-z,1/2-y
92 1/2+x,1/2-z,-y
93 1/2+x,-z,1/2-y
94 +z,1/2-y,1/2-x
95 1/2+z,1/2-y,-x
96 1/2+z,-y,1/2-x

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 Li 0.3927(10) 0.17825(17) 0.17825(17) 0.02372(19) 0.0102(4)
Si1 Si 0.028620(6) 0.17825(17) 0.17825(17) 0.02372(19) 0.0102(4)
Al1 Al 0.003180(6) 0.17825(17) 0.17825(17) 0.02372(19) 0.0102(4)
Li2 Li 0.359(3) 0.8612(3) 0.8612(3) 0.8612(3) 0.0102(4)
Si2 Si 0.0268(2) 0.8612(3) 0.8612(3) 0.8612(3) 0.0102(4)
Al2 Al 0.0030(2) 0.8612(3) 0.8612(3) 0.8612(3) 0.0102(4)
Si3 Si 0.9 0.5 0.5 0.5 0.0038(2)
Al3 Al 0.1 0.5 0.5 0.5 0.0038(2)
S1 S 1.0 0.62173(8) 0.62173(8) 0.62173(8) 0.0088(17)
S2 S 0.879(7) 0.25 0.25 0.25 0.0126(7)
O2 O 0.121(7) 0.25 0.25 0.25 0.0126(7)
S3 S 0.521(7) 0 0 0 0.0564(8)
O3 O 0.479(7) 0 0 0 0.0564(8)
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

Li1 S1 2.548(2) 1 45_465
Li1 S2 2.4906(19) 1 1
Li1 S3 2.5429(18) 1 1
Li2 S1 2.417(4) 1 43_566
Li2 S3 2.414(4) 1 1_666
Si1 S1 2.548(2) 1 45_465
Si1 S2 2.4906(19) 1 1
Si1 S3 2.5429(18) 1 1
Si2 S1 2.417(4) 1 43_566
Si2 S3 2.414(4) 1 1_666
Al1 S1 2.548(2) 1 45_465
Al1 S2 2.4906(19) 1 1
Al1 S3 2.5429(18) 1 1
Al2 S1 2.417(4) 1 43_566
Al2 S3 2.414(4) 1 1_666
Si3 S1 2.1175(10) 1 1
Si3 S1 2.1175(10) 1 7_566
Si3 S1 2.1175(10) 1 13_656
Si3 S1 2.1175(10) 1 19_665
Al3 S1 2.1175(10) 1 1
Al3 S1 2.1175(10) 1 7_566
Al3 S1 2.1175(10) 1 13_656
Al3 S1 2.1175(10) 1 19_665
Si1 Si1 2.038(4) 1 80
Si1 Si1 2.195(4) 1 3
Si1 Si2 1.726(4) 1 19_664
Al1 Al1 2.038(4) 1 80
Al1 Al1 2.195(4) 1 3
Al1 Al2 1.726(4) 1 19_664
Li1 Li1 2.038(4) 1 80
Li1 Li1 2.195(4) 1 3
Li1 Li2 1.726(4) 1 19_664
Li1 O2 2.4906(19) 1 1
Li1 O3 2.5429(18) 1 1
Li2 O3 2.414(4) 1 1_666
Si1 O2 2.4906(19) 1 1
Si1 O3 2.5429(18) 1 1
Si2 O3 2.414(4) 1 1_666
Al1 O2 2.4906(19) 1 1
Al1 O3 2.5429(18) 1 1
Al2 O3 2.414(4) 1 1_666


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


S1 Li1 S1 91.30(7) 45_465 61_645
S1 Li1 S2 111.07(7) 45_465 1
S1 Li1 S3 110.15(7) 45_465 1
S2 Li1 S3 119.53(8) 1 1
S1 Li2 S1 97.82 43_566 80_665
S1 Li2 S3 119.51(13) 43_566 1_666
S1 Si1 S1 91.30(7) 45_465 61_645
S1 Si1 S2 111.07(7) 45_465 1
S1 Si1 S3 110.15(7) 45_465 1
S2 Si1 S3 119.53(8) 1 1
S1 Si2 S1 97.82 43_566 80_665
S1 Si2 S3 119.51(13) 43_566 1_666
S1 Al1 S1 91.30(7) 45_465 61_645
S1 Al1 S2 111.07(7) 45_465 1
S1 Al1 S3 110.15(7) 45_465 1
S2 Al1 S3 119.53(8) 1 1
S1 Al2 S1 97.82 43_566 80_665
S1 Al2 S3 119.51(13) 43_566 1_666
S1 Si3 S1 109.47(5) 1 7_566
S1 Al3 S1 109.47(5) 1 7_566
S1 Li1 O2 111.07(7) 45_465 1
S1 Li1 O3 110.15(7) 45_465 1
S2 Li1 O3 119.53(8) 1 1
S1 Li2 O3 119.51(13) 43_566 1_666
S1 Si1 O2 111.07(7) 45_465 1
S1 Si1 O3 110.15(7) 45_465 1
S2 Si1 O3 119.53(8) 1 1
S1 Si2 O3 119.51(13) 43_566 1_666
S1 Al1 O2 111.07(7) 45_465 1
S1 Al1 O3 110.15(7) 45_465 1
S2 Al1 O3 119.53(8) 1 1
S1 Al2 O3 119.51(13) 43_566 1_666
O2 Li1 O3 119.53(8) 1 1
O2 Si1 O3 119.53(8) 1 1
O2 Al1 O3 119.53(8) 1 1







_chemical_properties_physical    Moisture-sensitive
