#------------------------------------------------------------------------------
#$Date: 2016-01-01 06:59:23 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171838 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/72/2107286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2107286
loop_
_publ_author_name
'Hori, Satoshi'
'Taminato, Sou'
'Suzuki, Kota'
'Hirayama, Masaaki'
'Kato, Yuki'
'Kanno, Ryoji'
_publ_section_title
;
 Structure--property relationships in lithium superionic conductors having
 a Li₁₀GeP₂S₁₂-type structure
;
_journal_coeditor_code           KC5021SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              727
_journal_page_last               736
_journal_paper_doi               10.1107/S2052520615022283
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'Li10.35 P1.65 S12 Si1.35'
_chemical_formula_sum            'Li10.35 P1.65 S12 Si1.35'
_chemical_formula_weight         545.641
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.76517(5)
_cell_length_b                   8.76517(5)
_cell_length_c                   12.67003(12)
_cell_measurement_reflns_used    714
_cell_measurement_temperature    800
_cell_volume                     973.416(12)
_computing_publication_material
'Oishi, R. et. al., (2009). Nuc. Instrum. Methods Phys. Res. 600, 94-96.'
_computing_structure_refinement  Z-Rietveld
_diffrn_ambient_temperature      800
_diffrn_measured_fraction_theta_full 'not evaluated'
_diffrn_measurement_device_type  'iMateria at J-Parc'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.36 < lambda < 10.18 Ang'
_diffrn_source                   time-of-flight
_diffrn_source_type              J-Parc
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_pd_calc_method                  'Rietveld Refinement'
_iucr_refine_instructions_details
'Occupancy of Si1 and P1 is constrained at 0.675 and 0.325, respectively. '
_cod_data_source_file            kc5021sup1.cif
_cod_data_source_block           Li10.35Si1.35P1.65S12_at_800K
_cod_original_cell_volume        973.416(14)
_cod_original_sg_symbol_H-M      P4_2/nmc:1
_cod_database_code               2107286
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_B_iso_or_equiv
Li1 Li 0.434(6) 0.2505(8) 0.2752(7) 0.1938(6) 12.05178
Li2 Li 0.883(8) 0 0.5 0.9499(4) 4.11743
Li3 Li 0.904(13) 0.2408(3) 0.2408(3) 0 20.2803
Li4 Li 0.747(8) 0 0 0.2408(6) 9.94020
Si1 Si 0.675 0 0.5 0.69087(15) 2.175236
P1 P 0.325 0 0.5 0.69087(15) 2.175236
P2 P 1 0 0 0.5 3.50034
S1 S 1 0 0.1873(2) 0.41033(16) 3.98171
S2 S 1 0 0.29969(18) 0.10290(15) 2.62142
S3 S 1 0 0.6901(2) 0.78983(14) 2.37275
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 Li2 S1 159.3(2) 4_455 1 3
S1 Li2 S2 97.66(8) 4_455 1 2_566
S1 Li2 S3 82.0(2) 4_455 1 2_565
S2 Li2 S2 84.32(17) 1_556 1 2_566
S2 Li2 S3 98.43(14) 1_556 1 2_565
S2 Li2 S3 177.2(3) 1_556 1 1
S3 Li2 S3 78.81(16) 2_565 1 1
S1 Li4 S1 74.77(2) 1 1 2
S1 Li4 S2 86.23(14) 1 1 1
S1 Li4 S2 161.0(4) 1 1 2
S1 Li4 S3 96.44(10) 1 1 7_456
S2 Li4 S2 112.8(3) 1 1 2
S2 Li4 S3 85.5(3) 1 1 7_456
S3 Li4 S3 163.8(3) 7_456 1 8_656
S2 Si1 S2 115.18(15) 3 1 4_455
S3 Si1 S2 108.80(12) 1 1 3
S3 Si1 S3 106.08(14) 1 1 2_565
S2 P1 S2 115.18(15) 3 1 4_455
S3 P1 S2 108.80(12) 1 1 3
S3 P1 S3 106.08(14) 1 1 2_565
S1 P2 S1 108.89(9) 1 1 7_556
S1 P2 S1 110.63(9) 1 1 2
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 2.576(7) 1 6
Li1 S2 2.489(8) 1 1
Li1 S3 2.375(6) 1 4_454
Li1 S3 2.477(7) 1 8_656
Li2 S1 2.786(2) 1 3
Li2 S2 2.616(4) 1 1_556
Li2 S3 2.624(5) 1 1
Li3 S1 2.617(4) 1 3_554
Li3 S2 2.534(2) 1 1
Li4 S1 2.704(7) 1 1
Li4 S2 3.155(5) 1 1
Li4 S3 2.744(2) 1 7_456
P1 S2 2.080(2) 1 4_455
P1 S3 2.085(2) 1 1
Si1 S2 2.080(2) 1 4_455
Si1 S3 2.085(2) 1 1
P2 S1 1.9965(17) 1 1
Li1 Li1 1.490(17) 1 9
Li1 Li3 2.476(8) 1 1
Li1 Li4 3.315(7) 1 1
Li1 Li4 3.058(7) 1 5
Li2 Li3 3.1654(11) 1 1_556

_cod_database_fobs_code 2107286
