#------------------------------------------------------------------------------
#$Date: 2016-01-01 06:59:23 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171838 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/72/2107289.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_2107289
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         'Li9.81 P2.19 S12 Sn0.81'
_chemical_formula_sum            'Li9.81 P2.19 S12 Sn0.81'
_chemical_formula_weight         616.859
_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                   8.81049(3)
_cell_length_b                   8.81049(3)
_cell_length_c                   12.79398(7)
_cell_measurement_reflns_used    338
_cell_measurement_temperature    800
_cell_volume                     993.129(7)
_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            Grey
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_pd_calc_method                  'Rietveld Refinement'
_iucr_refine_instructions_details
'Occupancy of Sn1 and P1 is constrained at 0.405 and 0.595, respectively. '
_cod_data_source_file            kc5021sup1.cif
_cod_data_source_block           Li9.81Sn0.81P2.19S12_at_800K
_cod_original_cell_volume        993.129(9)
_cod_original_sg_symbol_H-M      P4_2/nmc:1
_cod_database_code               2107289
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 0.451(7) 0.2815(10) 0.2780(7) 0.1970(8) 14.4(6)
Li2 Li 0.798(7) 0 0.5 -0.0509(5) 9.5(3)
Li3 Li 0.795(14) 0.2452(4) 0.2452(4) 0 21.8(8)
Li4 Li 0.710(9) 0 0 0.2406(4) 9.4(4)
Sn1 Sn 0.405 0 0.5 0.69148(10) 3.31(3)
P1 P 0.595 0 0.5 0.69148(10) 3.31(3)
P2 P 1 0 0 0.5 3.35(4)
S1 S 1 0 0.18796(16) 0.40966(15) 3.77(5)
S2 S 1 0 0.2925(2) 0.1040(2) 5.98(6)
S3 S 1 0 0.6970(2) 0.79120(15) 4.02(5)
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 159.2(2) 4_455 1_556 3
S1 Li2 S2 97.62(9) 4_455 1_556 2_566
S1 Li2 S3 82.1(2) 4_455 1_556 2_565
S2 Li2 S2 85.37(19) 1_556 1_556 2_566
S2 Li2 S3 96.65(15) 1_556 1_556 2_565
S2 Li2 S3 178.0(3) 1_556 1_556 1
S3 Li2 S3 81.34(18) 2_565 1_556 1
S1 Li4 S1 74.86(17) 1 1 2
S1 Li4 S2 86.70(12) 1 1 1
S1 Li4 S2 161.6(3) 1 1 2
S1 Li4 S3 96.86(7) 1 1 7_456
S2 Li4 S2 111.74(19) 1 1 2
S2 Li4 S3 85.16(6) 1 1 7_456
S3 Li4 S3 162.7(2) 7_456 1 8_656
S2 Sn1 S2 117.07(17) 3 1 4_455
S3 Sn1 S2 108.01(5) 1 1 3
S3 Sn1 S3 107.36(11) 1 1 2_565
S2 P1 S2 117.07(17) 3 1 4_455
S3 P1 S2 108.01(5) 1 1 3
S3 P1 S3 107.36(11) 1 1 2_565
S1 P2 S1 109.12(5) 1 1 7_556
S1 P2 S1 110.17(11) 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 2.379(6) 1 6
Li1 S2 2.754(11) 1 1
Li1 S3 2.415(7) 1 4_454
Li1 S3 2.461(6) 1 8_656
Li2 S1 2.795(18) 1_556 3
Li2 S2 2.697(5) 1_556 1_556
Li2 S3 2.663(5) 1_556 1
Li3 S1 2.593(4) 1 3_554
Li3 S2 2.571(3) 1 1
Li4 S1 2.724(5) 1 1
Li4 S2 3.113(4) 1 1
Li4 S3 2.7002(18) 1 7_456
P1 S2 2.143(2) 1 4_455
P1 S3 2.154(2) 1 1
Sn1 S2 2.143(2) 1 4_455
Sn1 S3 2.1541(19) 1 1
P2 S1 2.0195(15) 1 1
Li1 Li1 1.545(15) 1 9
Li1 Li3 2.557(10) 1 1
Li1 Li4 3.530(8) 1 1
Li1 Li4 2.858(10) 1 5
Li2 Li3 3.1829(12) 1_556 1_556

_cod_database_fobs_code 2107289
