# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_alphaNPS314
_database_code_depnum_ccdc_archive 'CCDC 1584732'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;
_chemical_name_mineral           alpha-Na3PS4
_chemical_formula_iupac          'Na3 P S4'
_chemical_formula_sum            'Na3 P S4'
_chemical_formula_moiety         '(Na 1+)3, (P S4)3-'
_chemical_formula_weight         228.203071
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    2.2096(7)
_cell_length_a                   6.9587(13)
_cell_length_b                   6.9587(13)
_cell_length_c                   7.0832(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     342.99(12)
_cell_measurement_temperature    300
_exptl_crystal_F_000             224
_exptl_crystal_description       powder
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70028
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  BL02B2
_pd_spec_mounting                'quartz capillary'
_pd_proc_2theta_range_min        4.
_pd_proc_2theta_range_max        45.
_pd_proc_2theta_range_inc        0.01
_pd_proc_wavelength              0.70028
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-421c
_symmetry_space_group_name_hall  'P -4 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z+1/2 '
'-y, x, -z '
'-y+1/2, -x+1/2, z+1/2 '
'y, -x, -z '
'y+1/2, x+1/2, z+1/2 '
'-x, -y, z '
'x+1/2, -y+1/2, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Na1 Na 4 0 0.5 0.4281(4) 1 3.9
Na2 Na 2 0 0 0 1 5.1
P1 P 2 0 0 0.5 1 1.14(5)
S1 S 8 0.31409(17) 0.34547(15) 0.16605(18) 1 1.8
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
Na1 S1 2.8102(13) 1_555 2_555
Na1 S1 2.8102(13) 1_555 8_455
Na1 S1 2.9623(19) 1_555 4_555
Na1 S1 2.9623(19) 1_555 6_455
Na1 S1 3.062(2) 1_555 1_555
Na1 S1 3.062(2) 1_555 7_565
Na2 S1 2.9026(12) 1_555 4_554
Na2 S1 2.9026(12) 1_555 8_455
Na2 S1 2.9026(12) 1_555 2_545
Na2 S1 2.9026(12) 1_555 6_444
P1 S1 2.0526(12) 1_555 6_445
P1 S1 2.0526(12) 1_555 8_455
P1 S1 2.0526(12) 1_555 2_545
P1 S1 2.0526(12) 1_555 4_555
S1 P1 2.0526(12) 1_555 2_555
S1 Na1 2.8102(13) 1_555 2_545
S1 Na2 2.9026(12) 1_555 2_555
S1 Na1 2.9623(19) 1_555 4_554
S1 Na1 3.062(2) 1_555 1_555
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
S1 Na1 S1 152.56(12) 8_455 1_555 2_555
S1 Na1 S1 70.79(5) 4_555 1_555 8_455
S1 Na1 S1 126.80(5) 4_555 1_555 2_555
S1 Na1 S1 110.63(10) 6_455 1_555 4_555
S1 Na1 S1 126.80(5) 6_455 1_555 8_455
S1 Na1 S1 70.79(5) 6_455 1_555 2_555
S1 Na1 S1 149.66(4) 1_555 1_555 6_455
S1 Na1 S1 80.02(3) 1_555 1_555 4_555
S1 Na1 S1 83.36(4) 1_555 1_555 8_455
S1 Na1 S1 80.10(4) 1_555 1_555 2_555
S1 Na1 S1 105.39(9) 7_565 1_555 1_555
S1 Na1 S1 80.02(3) 7_565 1_555 6_455
S1 Na1 S1 149.66(4) 7_565 1_555 4_555
S1 Na1 S1 80.10(4) 7_565 1_555 8_455
S1 Na1 S1 83.36(4) 7_565 1_555 2_555
S1 Na2 S1 131.61(3) 8_455 1_555 4_554
S1 Na2 S1 70.84(5) 2_545 1_555 8_455
S1 Na2 S1 131.61(3) 2_545 1_555 4_554
S1 Na2 S1 131.61(3) 6_444 1_555 2_545
S1 Na2 S1 131.61(3) 6_444 1_555 8_455
S1 Na2 S1 70.84(5) 6_444 1_555 4_554
S1 P1 S1 109.17(3) 8_455 1_555 6_445
S1 P1 S1 110.08(7) 2_545 1_555 8_455
S1 P1 S1 109.17(3) 2_545 1_555 6_445
S1 P1 S1 109.17(3) 4_555 1_555 2_545
S1 P1 S1 109.17(3) 4_555 1_555 8_455
S1 P1 S1 110.08(7) 4_555 1_555 6_445
Na1 S1 P1 91.27(5) 2_545 1_555 2_555
Na2 S1 Na1 107.76(6) 2_555 1_555 2_545
Na2 S1 P1 89.54(4) 2_555 1_555 2_555
Na1 S1 Na2 131.16(5) 4_554 1_555 2_555
Na1 S1 Na1 121.01(4) 4_554 1_555 2_545
Na1 S1 P1 87.06(5) 4_554 1_555 2_555
Na1 S1 Na1 71.99(3) 1_555 1_555 4_554
Na1 S1 Na2 72.19(4) 1_555 1_555 2_555
Na1 S1 Na1 140.60(5) 1_555 1_555 2_545
Na1 S1 P1 127.82(5) 1_555 1_555 2_555
####################################################################### 
# 
# 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_betaNPS314
_database_code_depnum_ccdc_archive 'CCDC 1584733'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;
_chemical_name_mineral           beta-Na3PS4
_chemical_formula_iupac          'Na3 P S4'
_chemical_formula_sum            'Na3 P S4'
_chemical_formula_moiety         '(Na 1+)3, (P S4)3-'
_exptl_crystal_density_diffrn    2.14472(4)
_cell_formula_units_Z            2
_chemical_formula_weight         228.203071
_cell_length_a                   7.06985(4)
_cell_length_b                   7.06985(4)
_cell_length_c                   7.06985(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     353.370(7)
_cell_measurement_temperature    600
_exptl_crystal_F_000             224
_exptl_crystal_description       powder
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70028
_diffrn_ambient_temperature      600
_diffrn_measurement_device_type  BL02B2
_pd_spec_mounting                'quartz capillary'
_pd_proc_2theta_range_min        4.
_pd_proc_2theta_range_max        58.
_pd_proc_2theta_range_inc        0.01
_pd_proc_wavelength              0.70028
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43m
_symmetry_space_group_name_hall  'I -4 2 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -z, y '
'-x, z, -y '
'-x, y, -z '
'-y, -x, z '
'-y, -z, x '
'-y, z, -x '
'-y, x, -z '
'-z, -x, y '
'-z, -y, x '
'-z, y, -x '
'-z, x, -y '
'z, -x, -y '
'z, -y, -x '
'z, y, x '
'z, x, y '
'y, -x, -z '
'y, -z, -x '
'y, z, x '
'y, x, z '
'x, -y, -z '
'x, -z, -y '
'x, z, y '
'-x, -y, z '
'x+1/2, y+1/2, z+1/2 '
'-x+1/2, -z+1/2, y+1/2 '
'-x+1/2, z+1/2, -y+1/2 '
'-x+1/2, y+1/2, -z+1/2 '
'-y+1/2, -x+1/2, z+1/2 '
'-y+1/2, -z+1/2, x+1/2 '
'-y+1/2, z+1/2, -x+1/2 '
'-y+1/2, x+1/2, -z+1/2 '
'-z+1/2, -x+1/2, y+1/2 '
'-z+1/2, -y+1/2, x+1/2 '
'-z+1/2, y+1/2, -x+1/2 '
'-z+1/2, x+1/2, -y+1/2 '
'z+1/2, -x+1/2, -y+1/2 '
'z+1/2, -y+1/2, -x+1/2 '
'z+1/2, y+1/2, x+1/2 '
'z+1/2, x+1/2, y+1/2 '
'y+1/2, -x+1/2, -z+1/2 '
'y+1/2, -z+1/2, -x+1/2 '
'y+1/2, z+1/2, x+1/2 '
'y+1/2, x+1/2, z+1/2 '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, -z+1/2, -y+1/2 '
'x+1/2, z+1/2, y+1/2 '
'-x+1/2, -y+1/2, z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
P P 2 0 0 0 1 2.25(3)
S S 8 0.16738(6) 0.16738(6) 0.16738(6) 1 3.8
Na2 Na 24 0.0626(14) 0 0.5 0.25 6.6
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
P S 2.0496(7) 1_555 13_555
P S 2.0496(7) 1_555 3_555
P S 2.0496(7) 1_555 2_555
P S 2.0496(7) 1_555 1_555
S P 2.0496(7) 1_555 1_555
S Na2 2.735(2) 1_555 10_655
S Na2 2.735(2) 1_555 12_655
S Na2 2.735(2) 1_555 6_565
S Na2 2.735(2) 1_555 22_565
S Na2 2.735(2) 1_555 1_555
S Na2 2.735(2) 1_555 8_556
S Na2 3.094(5) 1_555 11_655
S Na2 3.094(5) 1_555 9_655
S Na2 3.094(5) 1_555 7_555
S Na2 3.094(5) 1_555 2_565
S Na2 3.094(5) 1_555 5_555
S Na2 3.094(5) 1_555 4_556
Na2 Na2 0.627(14) 1_555 8_556
Na2 Na2 0.627(14) 1_555 5_555
Na2 Na2 0.886(19) 1_555 4_556
Na2 Na2 2.649(19) 1_555 26_555
Na2 S 2.735(2) 1_555 1_555
Na2 S 2.735(2) 1_555 13_556
Na2 S 3.094(5) 1_555 3_556
Na2 S 3.094(5) 1_555 2_555
Na2 Na2 3.123(8) 1_555 33_555
Na2 Na2 3.123(8) 1_555 31_545
Na2 Na2 3.123(8) 1_555 36_545
Na2 Na2 3.123(8) 1_555 30_555
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
S P S 109.471 3_555 1_555 13_555
S P S 109.471 2_555 1_555 3_555
S P S 109.471 2_555 1_555 13_555
S P S 109.471 1_555 1_555 2_555
S P S 109.471 1_555 1_555 3_555
S P S 109.471 1_555 1_555 13_555
Na2 S P 95.18(12) 10_655 1_555 1_555
Na2 S Na2 13.2(3) 12_655 1_555 10_655
Na2 S P 95.18(12) 12_655 1_555 1_555
Na2 S Na2 119.19(4) 6_565 1_555 12_655
Na2 S Na2 132.1(2) 6_565 1_555 10_655
Na2 S P 95.18(12) 6_565 1_555 1_555
Na2 S Na2 13.2(3) 22_565 1_555 6_565
Na2 S Na2 106.2(3) 22_565 1_555 12_655
Na2 S Na2 119.19(4) 22_565 1_555 10_655
Na2 S P 95.18(12) 22_565 1_555 1_555
Na2 S Na2 132.1(2) 1_555 1_555 22_565
Na2 S Na2 119.19(4) 1_555 1_555 6_565
Na2 S Na2 119.19(4) 1_555 1_555 12_655
Na2 S Na2 106.2(3) 1_555 1_555 10_655
Na2 S P 95.18(12) 1_555 1_555 1_555
Na2 S Na2 13.2(3) 8_556 1_555 1_555
Na2 S Na2 119.19(4) 8_556 1_555 22_565
Na2 S Na2 106.2(3) 8_556 1_555 6_565
Na2 S Na2 132.1(2) 8_556 1_555 12_655
Na2 S Na2 119.19(4) 8_556 1_555 10_655
Na2 S P 95.18(12) 8_556 1_555 1_555
Na2 S Na2 132.6(3) 11_655 1_555 8_556
Na2 S Na2 119.49(2) 11_655 1_555 1_555
Na2 S Na2 107.9(3) 11_655 1_555 22_565
Na2 S Na2 121.02(5) 11_655 1_555 6_565
Na2 S Na2 10.1(2) 11_655 1_555 12_655
Na2 S Na2 16.0(3) 11_655 1_555 10_655
Na2 S P 85.10(10) 11_655 1_555 1_555
Na2 S Na2 11.6(2) 9_655 1_555 11_655
Na2 S Na2 121.02(5) 9_655 1_555 8_556
Na2 S Na2 107.9(3) 9_655 1_555 1_555
Na2 S Na2 119.49(2) 9_655 1_555 22_565
Na2 S Na2 132.6(3) 9_655 1_555 6_565
Na2 S Na2 16.0(3) 9_655 1_555 12_655
Na2 S Na2 10.1(2) 9_655 1_555 10_655
Na2 S P 85.10(10) 9_655 1_555 1_555
Na2 S Na2 119.28(3) 7_555 1_555 9_655
Na2 S Na2 107.8(3) 7_555 1_555 11_655
Na2 S Na2 119.49(2) 7_555 1_555 8_556
Na2 S Na2 132.6(3) 7_555 1_555 1_555
Na2 S Na2 10.1(2) 7_555 1_555 22_565
Na2 S Na2 16.0(3) 7_555 1_555 6_565
Na2 S Na2 107.9(3) 7_555 1_555 12_655
Na2 S Na2 121.02(5) 7_555 1_555 10_655
Na2 S P 85.10(10) 7_555 1_555 1_555
Na2 S Na2 11.6(2) 2_565 1_555 7_555
Na2 S Na2 130.74(19) 2_565 1_555 9_655
Na2 S Na2 119.28(3) 2_565 1_555 11_655
Na2 S Na2 107.9(3) 2_565 1_555 8_556
Na2 S Na2 121.02(5) 2_565 1_555 1_555
Na2 S Na2 16.0(3) 2_565 1_555 22_565
Na2 S Na2 10.1(2) 2_565 1_555 6_565
Na2 S Na2 119.49(2) 2_565 1_555 12_655
Na2 S Na2 132.6(3) 2_565 1_555 10_655
Na2 S P 85.10(10) 2_565 1_555 1_555
Na2 S Na2 119.28(3) 5_555 1_555 2_565
Na2 S Na2 130.74(19) 5_555 1_555 7_555
Na2 S Na2 107.8(3) 5_555 1_555 9_655
Na2 S Na2 119.28(3) 5_555 1_555 11_655
Na2 S Na2 16.0(3) 5_555 1_555 8_556
Na2 S Na2 10.1(2) 5_555 1_555 1_555
Na2 S Na2 132.6(3) 5_555 1_555 22_565
Na2 S Na2 119.49(2) 5_555 1_555 6_565
Na2 S Na2 121.02(5) 5_555 1_555 12_655
Na2 S Na2 107.9(3) 5_555 1_555 10_655
Na2 S P 85.10(10) 5_555 1_555 1_555
Na2 S Na2 11.6(2) 4_556 1_555 5_555
Na2 S Na2 107.8(3) 4_556 1_555 2_565
Na2 S Na2 119.28(3) 4_556 1_555 7_555
Na2 S Na2 119.28(3) 4_556 1_555 9_655
Na2 S Na2 130.74(19) 4_556 1_555 11_655
Na2 S Na2 10.1(2) 4_556 1_555 8_556
Na2 S Na2 16.0(3) 4_556 1_555 1_555
Na2 S Na2 121.02(5) 4_556 1_555 22_565
Na2 S Na2 107.9(3) 4_556 1_555 6_565
Na2 S Na2 132.6(3) 4_556 1_555 12_655
Na2 S Na2 119.49(2) 4_556 1_555 10_655
Na2 S P 85.10(10) 4_556 1_555 1_555
Na2 Na2 Na2 90.000 5_555 1_555 8_556
Na2 Na2 Na2 45.000 4_556 1_555 5_555
Na2 Na2 Na2 45.000 4_556 1_555 8_556
Na2 Na2 Na2 180.00000000(12) 26_555 1_555 4_556
Na2 Na2 Na2 135.000 26_555 1_555 5_555
Na2 Na2 Na2 135.000 26_555 1_555 8_556
S Na2 Na2 74.3(2) 1_555 1_555 26_555
S Na2 Na2 105.7(2) 1_555 1_555 4_556
S Na2 Na2 119.83(14) 1_555 1_555 5_555
S Na2 Na2 83.42(15) 1_555 1_555 8_556
S Na2 S 148.6(4) 13_556 1_555 1_555
S Na2 Na2 74.3(2) 13_556 1_555 26_555
S Na2 Na2 105.7(2) 13_556 1_555 4_556
S Na2 Na2 83.42(15) 13_556 1_555 5_555
S Na2 Na2 119.83(14) 13_556 1_555 8_556
S Na2 S 69.77(6) 3_556 1_555 13_556
S Na2 S 129.07(12) 3_556 1_555 1_555
S Na2 Na2 121.71(15) 3_556 1_555 26_555
S Na2 Na2 58.29(15) 3_556 1_555 4_556
S Na2 Na2 84.19(12) 3_556 1_555 5_555
S Na2 Na2 50.05(8) 3_556 1_555 8_556
S Na2 S 116.6(3) 2_555 1_555 3_556
S Na2 S 129.07(12) 2_555 1_555 13_556
S Na2 S 69.77(6) 2_555 1_555 1_555
S Na2 Na2 121.71(15) 2_555 1_555 26_555
S Na2 Na2 58.29(15) 2_555 1_555 4_556
S Na2 Na2 50.05(8) 2_555 1_555 5_555
S Na2 Na2 84.19(12) 2_555 1_555 8_556
Na2 Na2 S 107.70(19) 33_555 1_555 2_555
Na2 Na2 S 63.06(9) 33_555 1_555 3_556
Na2 Na2 S 117.82(3) 33_555 1_555 13_556
Na2 Na2 S 67.049(17) 33_555 1_555 1_555
Na2 Na2 Na2 98.2(2) 33_555 1_555 26_555
Na2 Na2 Na2 81.8(2) 33_555 1_555 4_556
Na2 Na2 Na2 126.8(2) 33_555 1_555 5_555
Na2 Na2 Na2 36.8(2) 33_555 1_555 8_556
Na2 Na2 Na2 98.1(2) 31_545 1_555 33_555
Na2 Na2 S 114.36(4) 31_545 1_555 2_555
Na2 Na2 S 128.9(3) 31_545 1_555 3_556
Na2 Na2 S 81.6(4) 31_545 1_555 13_556
Na2 Na2 S 67.049(17) 31_545 1_555 1_555
Na2 Na2 Na2 8.2(2) 31_545 1_555 26_555
Na2 Na2 Na2 171.8(2) 31_545 1_555 4_556
Na2 Na2 Na2 134.42(3) 31_545 1_555 5_555
Na2 Na2 Na2 134.42(3) 31_545 1_555 8_556
Na2 Na2 Na2 98.1(2) 36_545 1_555 31_545
Na2 Na2 Na2 163.7(4) 36_545 1_555 33_555
Na2 Na2 S 63.06(9) 36_545 1_555 2_555
Na2 Na2 S 107.70(19) 36_545 1_555 3_556
Na2 Na2 S 67.049(17) 36_545 1_555 13_556
Na2 Na2 S 117.82(3) 36_545 1_555 1_555
Na2 Na2 Na2 98.2(2) 36_545 1_555 26_555
Na2 Na2 Na2 81.8(2) 36_545 1_555 4_556
Na2 Na2 Na2 36.8(2) 36_545 1_555 5_555
Na2 Na2 Na2 126.8(2) 36_545 1_555 8_556
Na2 Na2 Na2 98.1(2) 30_555 1_555 36_545
Na2 Na2 Na2 16.3(4) 30_555 1_555 31_545
Na2 Na2 Na2 98.1(2) 30_555 1_555 33_555
Na2 Na2 S 128.9(3) 30_555 1_555 2_555
Na2 Na2 S 114.36(4) 30_555 1_555 3_556
Na2 Na2 S 67.049(17) 30_555 1_555 13_556
Na2 Na2 S 81.6(4) 30_555 1_555 1_555
Na2 Na2 Na2 8.2(2) 30_555 1_555 26_555
Na2 Na2 Na2 171.8(2) 30_555 1_555 4_556
Na2 Na2 Na2 134.42(3) 30_555 1_555 5_555
Na2 Na2 Na2 134.42(3) 30_555 1_555 8_556
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
