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#$Date: 2019-10-29 23:18:57 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002987.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4002987
loop_
_publ_author_name
'Zhou, Laidong'
'Assoud, Abdeljalil'
'Shyamsunder, Abhinandan'
'Huq, Ashfia'
'Zhang, Qiang'
'Hartmann, Pascal'
'Kulisch, Joern'
'Nazar, Linda F.'
_publ_section_title
;
 An Entropically Stabilized Fast-Ion Conductor: Li3.25[Si0.25P0.75]S4
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7801
_journal_paper_doi               10.1021/acs.chemmater.9b00657
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Li3.21 P0.85 S4 Si0.15'
_chemical_formula_sum            'Li3.21 P0.85 S4 Si0.15'
_chemical_formula_weight         181.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0467(18)
_cell_length_b                   8.0707(12)
_cell_length_c                   6.1395(9)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30.140
_cell_measurement_theta_min      3.123
_cell_volume                     646.46(16)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.140
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.745985
_exptl_absorpt_correction_T_min  0.536630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+0.0506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                833
_reflns_number_total             1025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Li3.15Si0.15P0.85S4.cif
_cod_data_source_block           Li3.15Si0.15P0.85S4
_cod_database_code               4002987
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P1 P 0.08777(6) 0.250000 0.15737(11) 0.01725(18) Uani 0.85 2 d S T P
Si1 Si 0.08777(6) 0.250000 0.15737(11) 0.01725(18) Uani 0.15 2 d S T P
S1 S 0.15251(4) 0.03757(7) 0.27752(9) 0.02667(16) Uani 1 1 d . . .
S2 S -0.06224(6) 0.250000 0.26951(12) 0.02230(18) Uani 1 2 d S T P
S3 S 0.10262(6) 0.250000 -0.17381(12) 0.0265(2) Uani 1 2 d S T P
Li1 Li 0.3310(4) 0.0322(5) 0.3899(9) 0.0451(19) Uani 0.976(19) 1 d . . .
Li2 Li 0.0056(8) 0.0477(11) 0.5580(14) 0.048(4) Uani 0.492(16) 1 d . . .
Li3 Li -0.081(4) 0.250000 -0.220(11) 0.14(3) Uani 0.28(5) 2 d S T .
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S3 P1 S1 108.62(3) . 7_565
S3 P1 S1 108.62(3) . .
S1 P1 S1 113.63(5) 7_565 .
S3 P1 S2 114.83(5) . .
S1 P1 S2 105.63(3) 7_565 .
S1 P1 S2 105.63(3) . .
S3 P1 Li1 54.67(10) . 2_554
S1 P1 Li1 133.36(9) 7_565 2_554
S1 P1 Li1 54.30(10) . 2_554
S2 P1 Li1 120.97(9) . 2_554
S3 P1 Li1 54.67(10) . 8_665
S1 P1 Li1 54.30(10) 7_565 8_665
S1 P1 Li1 133.36(9) . 8_665
S2 P1 Li1 120.97(9) . 8_665
Li1 P1 Li1 98.73(19) 2_554 8_665
P1 S1 Li2 92.1(2) . 5_556
P1 S1 Li1 120.82(10) . .
Li2 S1 Li1 134.4(2) 5_556 .
P1 S1 Li1 83.05(11) . 2_554
Li2 S1 Li1 114.7(2) 5_556 2_554
Li1 S1 Li1 100.79(13) . 2_554
P1 S1 Li3 124.5(11) . 5
Li2 S1 Li3 58.6(14) 5_556 5
Li1 S1 Li3 112.1(11) . 5
Li1 S1 Li3 71.7(16) 2_554 5
P1 S1 Li2 84.7(2) . .
Li2 S1 Li2 24.2(4) 5_556 .
Li1 S1 Li2 121.6(2) . .
Li1 S1 Li2 136.1(2) 2_554 .
Li3 S1 Li2 81.3(15) 5 .
P1 S2 Li1 113.84(11) . 6_556
P1 S2 Li1 113.84(11) . 4_455
Li1 S2 Li1 91.8(2) 6_556 4_455
P1 S2 Li2 84.5(2) . .
Li1 S2 Li2 90.9(2) 6_556 .
Li1 S2 Li2 158.3(2) 4_455 .
P1 S2 Li2 84.5(2) . 7_565
Li1 S2 Li2 158.3(2) 6_556 7_565
Li1 S2 Li2 90.9(2) 4_455 7_565
Li2 S2 Li2 79.0(4) . 7_565
P1 S2 Li2 82.7(2) . 3_556
Li1 S2 Li2 160.4(2) 6_556 3_556
Li1 S2 Li2 71.1(2) 4_455 3_556
Li2 S2 Li2 101.48(8) . 3_556
Li2 S2 Li2 22.8(4) 7_565 3_556
P1 S2 Li2 82.7(2) . 5_556
Li1 S2 Li2 71.1(2) 6_556 5_556
Li1 S2 Li2 160.4(2) 4_455 5_556
Li2 S2 Li2 22.8(4) . 5_556
Li2 S2 Li2 101.48(8) 7_565 5_556
Li2 S2 Li2 123.5(4) 3_556 5_556
P1 S2 Li3 75.4(11) . .
Li1 S2 Li3 63.5(6) 6_556 .
Li1 S2 Li3 63.5(6) 4_455 .
Li2 S2 Li3 135.7(5) . .
Li2 S2 Li3 135.7(5) 7_565 .
Li2 S2 Li3 114.2(3) 3_556 .
Li2 S2 Li3 114.2(3) 5_556 .
P1 S3 Li3 91.3(16) . .
P1 S3 Li1 82.85(12) . 8_665
Li3 S3 Li1 111.5(2) . 8_665
P1 S3 Li1 82.85(12) . 2_554
Li3 S3 Li1 111.5(2) . 2_554
Li1 S3 Li1 134.7(2) 8_665 2_554
P1 S3 Li2 125.10(19) . 1_554
Li3 S3 Li2 56.7(11) . 1_554
Li1 S3 Li2 146.9(2) 8_665 1_554
Li1 S3 Li2 72.3(2) 2_554 1_554
P1 S3 Li2 125.10(19) . 7_564
Li3 S3 Li2 56.7(11) . 7_564
Li1 S3 Li2 72.3(2) 8_665 7_564
Li1 S3 Li2 146.9(2) 2_554 7_564
Li2 S3 Li2 76.4(4) 1_554 7_564
S1 Li1 S2 114.79(17) . 6_656
S1 Li1 S1 111.30(19) . 2
S2 Li1 S1 120.2(2) 6_656 2
S1 Li1 S3 107.93(18) . 2
S2 Li1 S3 113.6(2) 6_656 2
S1 Li1 S3 84.91(13) 2 2
S1 Li1 Li3 124.2(10) . 6_656
S2 Li1 Li3 67.8(10) 6_656 6_656
S1 Li1 Li3 55.3(9) 2 6_656
S3 Li1 Li3 121.9(8) 2 6_656
S1 Li1 P1 120.49(16) . 2
S2 Li1 P1 124.27(17) 6_656 2
S1 Li1 P1 42.66(7) 2 2
S3 Li1 P1 42.48(7) 2 2
Li3 Li1 P1 86.5(8) 6_656 2
S1 Li1 Li2 119.3(3) . 2_554
S2 Li1 Li2 58.8(2) 6_656 2_554
S1 Li1 Li2 122.9(2) 2 2_554
S3 Li1 Li2 56.5(2) 2 2_554
Li3 Li1 Li2 108.7(11) 6_656 2_554
P1 Li1 Li2 87.6(2) 2 2_554
S1 Li1 Li1 88.98(10) . 7_565
S2 Li1 Li1 44.07(12) 6_656 7_565
S1 Li1 Li1 103.26(11) 2 7_565
S3 Li1 Li1 157.36(11) 2 7_565
Li3 Li1 Li1 52.9(8) 6_656 7_565
P1 Li1 Li1 139.37(10) 2 7_565
Li2 Li1 Li1 102.33(19) 2_554 7_565
Li2 Li2 S1 87.4(11) 5_556 5_556
Li2 Li2 Li3 143.8(18) 5_556 1_556
S1 Li2 Li3 63.3(11) 5_556 1_556
Li2 Li2 S2 87.2(10) 5_556 .
S1 Li2 S2 100.2(4) 5_556 .
Li3 Li2 S2 78.3(13) 1_556 .
Li2 Li2 S1 68.3(10) 5_556 .
S1 Li2 S1 155.8(4) 5_556 .
Li3 Li2 S1 138.5(11) 1_556 .
S2 Li2 S1 79.4(2) . .
Li2 Li2 S3 159.2(14) 5_556 1_556
S1 Li2 S3 109.1(3) 5_556 1_556
Li3 Li2 S3 56.9(12) 1_556 1_556
S2 Li2 S3 101.7(3) . 1_556
S1 Li2 S3 94.6(3) . 1_556
Li2 Li2 S2 70.0(9) 5_556 5_556
S1 Li2 S2 79.4(3) 5_556 5_556
Li3 Li2 S2 120.3(13) 1_556 5_556
S2 Li2 S2 157.2(4) . 5_556
S1 Li2 S2 91.7(3) . 5_556
S3 Li2 S2 99.9(3) 1_556 5_556
Li2 Li2 Li1 113.4(12) 5_556 2
S1 Li2 Li1 105.2(3) 5_556 2
Li3 Li2 Li1 95.4(14) 1_556 2
S2 Li2 Li1 147.7(4) . 2
S1 Li2 Li1 85.4(3) . 2
S3 Li2 Li1 51.17(19) 1_556 2
S2 Li2 Li1 50.10(18) 5_556 2
Li2 Li2 Li2 136.6(9) 5_556 7_565
S1 Li2 Li2 106.7(2) 5_556 7_565
Li3 Li2 Li2 47.4(11) 1_556 7_565
S2 Li2 Li2 50.5(2) . 7_565
S1 Li2 Li2 91.8(2) . 7_565
S3 Li2 Li2 51.8(2) 1_556 7_565
S2 Li2 Li2 151.7(2) 5_556 7_565
Li1 Li2 Li2 102.33(19) 2 7_565
Li2 Li2 Li3 25.3(13) 5_556 5
S1 Li2 Li3 108.1(9) 5_556 5
Li3 Li2 Li3 169.2(6) 1_556 5
S2 Li2 Li3 97.5(10) . 5
S1 Li2 Li3 48.6(9) . 5
S3 Li2 Li3 133.9(10) 1_556 5
S2 Li2 Li3 61.7(9) 5_556 5
Li1 Li2 Li3 93.3(10) 2 5
Li2 Li2 Li3 136.3(9) 7_565 5
Li2 Li3 Li2 85(2) 1_554 7_564
Li2 Li3 S3 66.4(14) 1_554 .
Li2 Li3 S3 66.4(14) 7_564 .
Li2 Li3 S1 58.1(6) 1_554 5
Li2 Li3 S1 136(3) 7_564 5
S3 Li3 S1 112.4(12) . 5
Li2 Li3 S1 136(3) 1_554 3
Li2 Li3 S1 58.1(6) 7_564 3
S3 Li3 S1 112.4(12) . 3
S1 Li3 S1 134(2) 5 3
Li2 Li3 Li1 170(2) 1_554 4_455
Li2 Li3 Li1 99.7(4) 7_564 4_455
S3 Li3 Li1 108.0(18) . 4_455
S1 Li3 Li1 120(2) 5 4_455
S1 Li3 Li1 53.1(8) 3 4_455
Li2 Li3 Li1 99.7(4) 1_554 6_556
Li2 Li3 Li1 170(2) 7_564 6_556
S3 Li3 Li1 108.0(18) . 6_556
S1 Li3 Li1 53.1(8) 5 6_556
S1 Li3 Li1 120(2) 3 6_556
Li1 Li3 Li1 74.2(16) 4_455 6_556
Li2 Li3 S2 121.7(16) 1_554 .
Li2 Li3 S2 121.7(16) 7_564 .
S3 Li3 S2 78.6(16) . .
S1 Li3 S2 99.8(16) 5 .
S1 Li3 S2 99.8(16) 3 .
Li1 Li3 S2 48.7(10) 4_455 .
Li1 Li3 S2 48.7(10) 6_556 .
Li2 Li3 Li2 10.8(6) 1_554 5
Li2 Li3 Li2 90(2) 7_564 5
S3 Li3 Li2 77.2(13) . 5
S1 Li3 Li2 50.0(7) 5 5
S1 Li3 Li2 133(2) 3 5
Li1 Li3 Li2 170.3(17) 4_455 5
Li1 Li3 Li2 96.59(18) 6_556 5
S2 Li3 Li2 126.7(11) . 5
Li2 Li3 Li2 90(2) 1_554 3
Li2 Li3 Li2 10.8(6) 7_564 3
S3 Li3 Li2 77.2(13) . 3
S1 Li3 Li2 133(2) 5 3
S1 Li3 Li2 50.0(7) 3 3
Li1 Li3 Li2 96.59(18) 4_455 3
Li1 Li3 Li2 170.3(17) 6_556 3
S2 Li3 Li2 126.7(11) . 3
Li2 Li3 Li2 92.5(17) 5 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 S3 2.0425(10) .
P1 S1 2.0486(7) 7_565
P1 S1 2.0486(7) .
P1 S2 2.0747(11) .
P1 Li1 3.001(4) 2_554
P1 Li1 3.001(4) 8_665
S1 Li2 2.398(10) 5_556
S1 Li1 2.429(5) .
S1 Li1 2.455(5) 2_554
S1 Li3 2.52(2) 5
S1 Li2 2.578(10) .
S2 Li1 2.447(4) 6_556
S2 Li1 2.447(4) 4_455
S2 Li2 2.567(9) .
S2 Li2 2.567(9) 7_565
S2 Li2 2.727(9) 3_556
S2 Li2 2.727(9) 5_556
S2 Li3 3.01(7) .
S3 Li3 2.42(5) .
S3 Li1 2.468(5) 8_665
S3 Li1 2.468(5) 2_554
S3 Li2 2.642(9) 1_554
S3 Li2 2.642(9) 7_564
Li1 Li3 2.92(5) 6_656
Li1 Li2 3.018(11) 2_554
Li1 Li1 3.516(9) 7_565
Li2 Li2 1.059(19) 5_556
Li2 Li3 2.41(5) 1_556
Li2 Li2 3.266(18) 7_565
Li2 Li3 3.33(5) 5
