# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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#
data_LGPS_035
_audit_creation_method           'Neutron diffraction'
_cell_length_a                   8.713(5)
_cell_length_b                   8.713(5)
_cell_length_c                   12.6397(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     959.56(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_symmetry_space_group_name_H-M   P4_2/nmc:1
_symmetry_Int_Tables_number      137
_symmetry_cell_setting           tetragonal

_chemical_formula_moiety         'Li10.35 Ge1.35 P1.65 S12'
_chemical_formula_sum            'Li10.35 Ge1.35 P1.65 S12'

_exptl_crystal_description       block
_exptl_crystal_colour            white

_diffrn_ambient_temperature      300(2)

_chemical_formula_weight         605.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li+ -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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
Ge(1) Ge 0.6750 0.0000 0.5000 0.6886 .
Li(1) Li 0.4738 0.2478 0.2616 0.2018 .
Li(2) Li 1.0000 0.0000 0.5000 0.9525 .
Li(3) Li 0.7595 0.2464 0.2464 0.0000 .
Li(4) Li 0.7708 0.0000 0.0000 0.2586 .
P(1) P 0.3250 0.0000 0.5000 0.6886 .
P(2) P 1.0000 0.0000 0.0000 0.5000 .
S(1) S 1.0000 0.0000 0.1921 0.4091 .
S(2) S 1.0000 0.0000 0.2958 0.0990 .
S(3) S 1.0000 0.0000 0.7019 0.7886 .


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
Li1 Li1 1.235(3) 9 ?
Li1 Li3 2.555(5) . ?
Li1 S3 2.325(4) 8_656 ?
Li1 S3 2.382(1) 4_454 ?
Li1 S1 2.638(6) 6 ?
Li1 S2 2.538(9) . ?
Li1 Ge1 3.000(15) 3_554 ?
Li1 P1 3.000(11) 3_554 ?
Li1 Li4 3.065(6) 5 ?
Li1 Li4 3.221(7) . ?
Li2 S2 2.568(8) 2_566 ?
Li2 S2 2.568(8) 1_556 ?
Li2 S3 2.7179(3) 2_565 ?
Li2 S3 2.7179(5) . ?
Li2 S1 2.738(5) 4_455 ?
Li2 S1 2.738(5) 3 ?
Li2 P1 2.984(16) 3 ?
Li2 Li3 3.139(6) 11_566 ?
Li2 Li3 3.139(6) 12_556 ?
Li2 Li3 3.139(5) 2_566 ?
Li2 Li3 3.139(5) 1_556 ?
Li3 Li1 2.555(5) 7 ?
Li3 S2 2.522(6) 7 ?
Li3 S2 2.522(6) . ?
Li3 S1 2.548(14) 6 ?
Li3 S1 2.548(14) 3_554 ?
Li3 P2 3.125(18) 3_554 ?
Li3 Li2 3.139(3) 1_554 ?
Li3 Li2 3.139(3) 7_556 ?
Li4 S1 2.534(12) . ?
Li4 S1 2.534(12) 2 ?
Li4 S3 2.665(3) 7_456 ?
Li4 S3 2.665(3) 8_656 ?
Li4 Li1 3.065(16) 9 ?
Li4 Li1 3.065(16) 10_445 ?
Li4 Li1 3.065(16) 5_545 ?
Li4 Li1 3.065(16) 6_455 ?
Li4 Li1 3.221(15) 2 ?
Li4 Li1 3.221(15) 14 ?
Li4 Li1 3.221(15) 13 ?
Ge1 S2 2.109(12) 4_455 ?
Ge1 S2 2.109(12) 3 ?
Ge1 S3 2.166(11) . ?
Ge1 S3 2.166(11) 2_565 ?
Ge1 Li1 3.000(2) 4_455 ?
Ge1 Li1 3.000(2) 3 ?
Ge1 Li1 3.000(2) 15 ?
Ge1 Li1 3.000(2) 16_455 ?
Ge1 Li2 2.9842(17) 3_554 ?
P2 S1 2.0302(5) 2 ?
P2 S1 2.0302(5) 7_556 ?
P2 S1 2.0302(5) . ?
P2 S1 2.0302(5) 8_556 ?
P2 Li3 3.125(5) 9 ?
P2 Li3 3.125(5) 10_445 ?
P2 Li3 3.125(5) 4_455 ?
P2 Li3 3.125(5) 3_545 ?
S1 Li1 2.638(5) 9 ?
S1 Li1 2.638(5) 6_455 ?
S1 Li3 2.548(6) 9 ?
S1 Li3 2.548(6) 4_455 ?
S1 Li2 2.738(3) 3_554 ?
S2 P1 2.1089(12) 3_554 ?
S2 Ge1 2.1089(12) 3_554 ?
S2 Li3 2.522(5) 12 ?
S2 Li1 2.538(5) 14 ?
S2 Li2 2.568(5) 1_554 ?
S3 Li1 2.325(6) 11_566 ?
S3 Li1 2.325(6) 8_566 ?
S3 Li1 2.382(6) 16_455 ?
S3 Li1 2.382(6) 3 ?
S3 Li4 2.665(7) 7_566 ?

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
Li1 Li1 Li3 167.4(3) 9 . ?
Li1 Li1 S3 77.3(3) 9 8_656 ?
Li3 Li1 S3 90.1(4) . 8_656 ?
Li1 Li1 S3 72.2(4) 9 4_454 ?
Li3 Li1 S3 120.2(5) . 4_454 ?
S3 Li1 S3 149.6(5) 8_656 4_454 ?
Li1 Li1 S1 121.52(14) 9 6 ?
Li3 Li1 S1 58.74(14) . 6 ?
S3 Li1 S1 91.1(4) 8_656 6 ?
S3 Li1 S1 104.5(4) 4_454 6 ?
Li1 Li1 S2 123.44(15) 9 . ?
Li3 Li1 S2 59.3(7) . . ?
S3 Li1 S2 107.5(7) 8_656 . ?
S3 Li1 S2 89.4(6) 4_454 . ?
S1 Li1 S2 114.7(6) 6 . ?
S2 Li2 S2 87.7(4) 2_566 1_556 ?
S2 Li2 S3 176.4(2) 2_566 2_565 ?
S2 Li2 S3 95.8(4) 1_556 2_565 ?
S2 Li2 S3 95.8(4) 2_566 . ?
S2 Li2 S3 176.4(3) 1_556 . ?
S3 Li2 S3 80.6(3) 2_565 . ?
S2 Li2 S1 98.30(15) 2_566 4_455 ?
S2 Li2 S1 98.30(15) 1_556 4_455 ?
S3 Li2 S1 81.2(2) 2_565 4_455 ?
S3 Li2 S1 81.2(2) . 4_455 ?
S2 Li2 S1 98.30(13) 2_566 3 ?
S2 Li2 S1 98.30(13) 1_556 3 ?
S3 Li2 S1 81.21(11) 2_565 3 ?
S3 Li2 S1 81.21(11) . 3 ?
S1 Li2 S1 156.88(13) 4_455 3 ?
S2 Li2 P1 43.85(14) 2_566 3 ?
S2 Li2 P1 43.85(14) 1_556 3 ?
S3 Li2 P1 139.66(15) 2_565 3 ?
S3 Li2 P1 139.66(15) . 3 ?
S1 Li2 P1 101.5(5) 4_455 3 ?
S1 Li2 P1 101.5(5) 3 3 ?
S2 Li2 Ge1 43.8(3) 2_566 3 ?
S2 Li2 Ge1 43.8(3) 1_556 3 ?
S3 Li2 Ge1 139.6(6) 2_565 3 ?
S3 Li2 Ge1 139.6(6) . 3 ?
S1 Li2 Ge1 101.5(4) 4_455 3 ?
S1 Li2 Ge1 101.5(4) 3 3 ?
P1 Li2 Ge1 0.0 3 3 ?
Li1 Li3 Li1 175.3(2) . 7 ?
Li1 Li3 S2 122.1(2) . 7 ?
Li1 Li3 S2 59.9(4) 7 7 ?
Li1 Li3 S2 59.9(4) . . ?
Li1 Li3 S2 122.6(6) 7 . ?
S2 Li3 S2 122.4(7) 7 . ?
Li1 Li3 S1 62.2(7) . 6 ?
Li1 Li3 S1 113.8(8) 7 6 ?
S2 Li3 S1 118.5(2) . 6 ?
Li1 Li3 S1 113.8(7) . 3_554 ?
Li1 Li3 S1 62.2(5) 7 3_554 ?
S2 Li3 S1 118.5(2) 7 3_554 ?
S2 Li3 S1 104.76(18) . 3_554 ?
S1 Li3 S1 80.6(5) 6 3_554 ?
S1 Li4 S1 82.6(6) . 2 ?
S1 Li4 S3 99.6(5) . 7_456 ?
S1 Li4 S3 99.6(5) 2 7_456 ?
S1 Li4 S3 99.6(5) . 8_656 ?
S1 Li4 S3 99.6(5) 2 8_656 ?
S3 Li4 S3 154.1(2) 7_456 8_656 ?
S2 Ge1 S2 115.0(2) 4_455 3 ?
S2 Ge1 S3 108.2(5) 4_455 . ?
S2 Ge1 S3 108.2(5) 3 . ?
S2 Ge1 S3 108.2(5) 4_455 2_565 ?
S2 Ge1 S3 108.2(5) 3 2_565 ?
S3 Ge1 S3 108.2(5) . 2_565 ?
S2 Ge1 Li2 57.5(3) 4_455 3_554 ?
S2 Ge1 Li2 57.5(3) 3 3_554 ?
S3 Ge1 Li2 125.6(7) . 3_554 ?
S3 Ge1 Li2 125.6(7) 2_565 3_554 ?
S1 P2 S1 111.0(7) 2 7_556 ?
S1 P2 S1 108.6(7) 2 . ?
S1 P2 S1 111.0(7) 7_556 . ?
S1 P2 S1 111.0(7) 2 8_556 ?
S1 P2 S1 108.6(7) 7_556 8_556 ?
S1 P2 S1 111.0(7) . 8_556 ?
P2 S1 Li1 115.2(4) . 9 ?
P2 S1 Li1 115.2(4) . 6_455 ?
Li1 S1 Li1 112.84(10) 9 6_455 ?
P2 S1 Li3 85.3(3) . 9 ?
Li1 S1 Li3 58.9(5) 9 9 ?
Li1 S1 Li3 158.4(5) 6_455 9 ?
P2 S1 Li3 85.3(3) . 4_455 ?
Li1 S1 Li3 158.4(5) 9 4_455 ?
Li1 S1 Li3 58.9(5) 6_455 4_455 ?
Li3 S1 Li3 120.3(9) 9 4_455 ?
P2 S1 Li4 83.13(13) . . ?
Li1 S1 Li4 72.65(15) 9 . ?
Li1 S1 Li4 72.65(15) 6_455 . ?
Li3 S1 Li4 118.5(6) 9 . ?
Li3 S1 Li4 118.5(6) 4_455 . ?
P2 S1 Li2 133.96(12) . 3_554 ?
Li1 S1 Li2 87.5(14) 9 3_554 ?
Li1 S1 Li2 87.51(14) 6_455 3_554 ?
Li3 S1 Li2 72.75(12) 9 3_554 ?
Li3 S1 Li2 72.75(12) 4_455 3_554 ?
Li4 S1 Li2 142.89(11) . 3_554 ?
P1 S2 Ge1 0.00(3) 3_554 3_554 ?
Li3 S2 Li3 116.7(2) 12 . ?
Li3 S2 Li1 163.4(2) 12 . ?
Li3 S2 Li1 60.6(6) . . ?
Li3 S2 Li1 60.6(6) 12 14 ?
Li3 S2 Li1 163.41(11) . 14 ?
Li1 S2 Li1 116.58(11) . 14 ?
Li3 S2 Li2 76.14(16) 12 1_554 ?
Li3 S2 Li2 76.14(16) . 1_554 ?
Li1 S2 Li2 116.7(4) . 1_554 ?
Li1 S2 Li2 116.7(4) 14 1_554 ?
Ge1 S3 Li1 100.5(5) . 11_566 ?
Ge1 S3 Li1 100.5(5) . 8_566 ?
Li1 S3 Li1 157.4(1) 11_566 8_566 ?
Ge1 S3 Li1 82.4(5) . 16_455 ?
Li1 S3 Li1 147.9(2) 11_566 16_455 ?
Li1 S3 Li1 30.3(2) 8_566 16_455 ?
Ge1 S3 Li1 82.4(2) . 3 ?
Li1 S3 Li1 30.3(4) 11_566 3 ?
Li1 S3 Li1 147.9(4) 8_566 3 ?
Li1 S3 Li1 121.3(4) 16_455 3 ?
Ge1 S3 Li2 85.36(16) . . ?
Li1 S3 Li2 94.72(15) 11_566 . ?
Li1 S3 Li2 94.72(15) 8_566 . ?
Li1 S3 Li2 117.3(9) 16_455 . ?
Li1 S3 Li2 117.3(9) 3 . ?
Ge1 S3 Li4 131.3(9) . 7_566 ?
Li1 S3 Li4 80.0(5) 11_566 7_566 ?
Li1 S3 Li4 80.0(5) 8_566 7_566 ?
Li1 S3 Li4 74.5(3) 16_455 7_566 ?
Li1 S3 Li4 74.5(3) 3 7_566 ?
Li2 S3 Li4 143.2(3) . 7_566 ?
_chemical_name_systematic        Li10.35Ge1.35P1.95S12
_chemical_name_common            LGPS035
_chemical_melting_point          700
_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'ionic conduction'
_refine_special_details          'Rietveld refinement'
_database_code_depnum_ccdc_archive 'CCDC 1027666'
