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The crystal structures of the superionic conductors Li9.81Sn0.81P2.19S12 and Li10.35Si1.35P1.65S12, both having a Li10GeP2S12 (LGPS)-type structure, were determined by neutron diffraction analysis over the temperature range 12–800 K. The maximum entropy method was also employed to clarify the lithium distribution in these materials. The Sn system showed one-dimensional diffusion in the c direction over a wide temperature range, even though the Ge-based system typically exhibits three-dimensional conduction at higher temperatures. The ionic conduction mechanisms of analogous Si, Ge and Sn phases with LGPS-type structures are discussed on the basis of the observed structural parameter changes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615022283/kc5021sup1.cif
Contains datablocks global, Li10.35Si1.35P1.65S12_at_17K, Li10.35Si1.35P1.65S12_at_300K, Li10.35Si1.35P1.65S12_at_800K, Li9.81Sn0.81P2.19S12_at_12K, Li9.81Sn0.81P2.19S12_at_300K, Li9.81Sn0.81P2.19S12_at_800K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li10.35Si1.35P1.65S12_at_17Ksup2.rtv
Contains datablock Li10.35Si1.35P1.65S12_at_17K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li10.35Si1.35P1.65S12_at_300Ksup3.rtv
Contains datablock Li10.35Si1.35P1.65S12_at_300K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li10.35Si1.35P1.65S12_at_800Ksup4.rtv
Contains datablock Li10.35Si1.35P1.65S12_at_800K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li9.81Sn0.81P2.19S12_at_12Ksup5.rtv
Contains datablock Li9.81Sn0.81P2.19S12_at_12K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li9.81Sn0.81P2.19S12_at_300Ksup6.rtv
Contains datablock Li9.81Sn0.81P2.19S12_at_300K

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S2052520615022283/kc5021Li9.81Sn0.81P2.19S12_at_800Ksup7.rtv
Contains datablock Li9.81Sn0.81P2.19S12_at_800K

CCDC references: 1438232; 1438233; 1438234; 1438235; 1438236; 1438237

Computing details top

For all structures, program(s) used to refine structure: Z-Rietveld; software used to prepare material for publication: Oishi, R. et al., (2009). Nuc. Instrum. Methods Phys. Res. 600, 94-96.

(Li10.35Si1.35P1.65S12_at_17K) top
Crystal data top
Li10.35P1.65S12Si1.35Z = 2
Mr = 545.64Dx = 1.939 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.64390 (3) ÅCell parameters from 730 reflections
c = 12.50773 (8) ÅT = 17 K
V = 934.54 (1) Å3Block, pink
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2574 (3)0.2666 (3)0.1929 (2)5.146390.437 (4)
Li200.50.9456 (2)2.300442 (18)0.931 (4)
Li30.24753 (17)0.24753 (17)013.411180.845 (8)
Li4000.2510 (3)7.778670.808 (4)
Si100.50.68952 (8)1.6242670.675
P100.50.68952 (8)1.6242670.325
P2000.52.070252
S100.18931 (11)0.40750 (8)1.565613
S200.29798 (11)0.09791 (8)1.746229
S300.69485 (13)0.78945 (8)1.471874
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.0781750.0318130.0855580.0048670.0094450.029992
Li20.0472950.0369660.003146000
Li30.0715180.0715180.3665280.0522180.0883710.088371
Li40.0717590.1683040.055492000
Si10.0401120.0166030.005000000
P10.0401120.0166030.005000000
P20.0282110.0282110.022239000
S10.0431870.0060290.010271000.000327
S20.0352540.0127820.018313000.010520
S30.0319180.0122400.011766000.001494
Geometric parameters (Å, º) top
Li1—S1i2.474 (3)Li4—S3vii2.6858 (12)
Li1—S22.537 (3)P1—S2viii2.0886 (12)
Li1—S3ii2.412 (3)P1—S32.0973 (12)
Li1—S3iii2.352 (3)Si1—S2viii2.0886 (12)
Li2—S1iv2.7275 (11)Si1—S32.0973 (12)
Li2—S2v2.584 (2)P2—S12.0040 (9)
Li2—S32.579 (2)Li1—Li1ix1.462 (6)
Li3—S1vi2.5297 (17)Li1—Li32.420 (3)
Li3—S22.5035 (11)Li1—Li43.284 (2)
Li4—S12.551 (3)Li1—Li4x2.993 (3)
Li4—S23.210 (3)Li2—Li3v3.1310 (6)
S1viii—Li2—S1iv159.87 (12)S2—Li4—S2xiii106.74 (12)
S1viii—Li2—S2xi97.40 (4)S2—Li4—S3vii83.54 (13)
S1viii—Li2—S3xii82.39 (10)S3vii—Li4—S3iii158.28 (16)
S2v—Li2—S2xi85.03 (9)S2iv—Si1—S2viii113.46 (12)
S2v—Li2—S3xii96.72 (7)S3—Si1—S2iv109.08 (9)
S2v—Li2—S3178.26 (14)S3—Si1—S3xii106.84 (11)
S3xii—Li2—S381.54 (9)S2iv—P1—S2viii113.46 (12)
S1—Li4—S1xiii79.79 (12)S3—P1—S2iv109.08 (9)
S1—Li4—S286.73 (8)S3—P1—S3xii106.84 (11)
S1—Li4—S2xiii166.52 (18)S1—P2—S1xiv109.47 (6)
S1—Li4—S3vii98.31 (6)S1—P2—S1xiii109.48 (7)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) y+1/2, x+1/2, z+1/2; (v) x, y, z+1; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
(Li10.35Si1.35P1.65S12_at_300K) top
Crystal data top
Li10.35P1.65S12Si1.35Z = 2
Mr = 545.64Dx = 1.914 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.68385 (5) ÅCell parameters from 785 reflections
c = 12.55589 (10) ÅT = 300 K
V = 946.83 (1) Å3Block, pink
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2550 (4)0.2692 (4)0.1944 (3)9.051560.458 (4)
Li200.50.9463 (3)3.737370.916 (4)
Li30.2440 (2)0.2440 (2)014.683520.800 (8)
Li4000.2476 (3)8.676970.829 (5)
Si100.50.69004 (9)2.068030.675
P100.50.69004 (9)2.068060.325
P2000.52.96973
S100.18822 (13)0.40740 (9)2.80081
S200.29734 (13)0.10026 (10)2.68149
S300.69407 (13)0.78954 (9)1.72865
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.0754590.0324540.2360040.0007460.0098910.059798
Li20.0720260.0533490.016627000
Li30.0940230.0940230.3698530.0765270.0937890.093789
Li40.0624850.1847230.082473000
Si10.0319240.0362490.010402000
P10.0319250.0362490.010402000
P20.0326110.0326110.047613000
S10.0708220.0188580.016737000.005882
S20.0459100.0212270.034746000.016313
S30.0309400.0065390.028201000.000353
Geometric parameters (Å, º) top
Li1—S1i2.509 (4)Li4—S3vii2.6973 (12)
Li1—S22.522 (4)P1—S2viii2.0900 (14)
Li1—S3ii2.393 (3)P1—S32.0978 (13)
Li1—S3iii2.387 (3)Si1—S2viii2.0900 (14)
Li2—S1iv2.7512 (13)Si1—S32.0978 (13)
Li2—S2v2.614 (3)P2—S12.0052 (10)
Li2—S32.591 (3)Li1—Li1ix1.439 (9)
Li3—S1vi2.577 (3)Li1—Li32.452 (4)
Li3—S22.508 (13)Li1—Li43.288 (4)
Li4—S12.588 (4)Li1—Li4x3.012 (4)
Li4—S23.176 (3)Li2—Li3v3.1441 (7)
S1viii—Li2—S1iv159.53 (14)S2—Li4—S2xiii108.75 (14)
S1viii—Li2—S2xi97.55 (5)S2—Li4—S3vii84.21 (16)
S1viii—Li2—S3xii82.24 (13)S3vii—Li4—S3iii160.08 (18)
S2v—Li2—S2xi84.64 (11)S2iv—Si1—S2viii114.72 (12)
S2v—Li2—S3xii97.11 (9)S3—Si1—S2iv108.74 (9)
S2v—Li2—S3178.25 (17)S3—Si1—S3xii106.90 (11)
S3xii—Li2—S381.13 (10)S2iv—P1—S2viii114.72 (12)
S1—Li4—S1xiii78.34 (13)S3—P1—S2iv108.74 (9)
S1—Li4—S286.45 (8)S3—P1—S3xii106.90 (11)
S1—Li4—S2xiii164.8 (2)S1—P2—S1xiv109.63 (7)
S1—Li4—S3vii97.71 (6)S1—P2—S1xiii109.15 (8)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) y+1/2, x+1/2, z+1/2; (v) x, y, z+1; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
(Li10.35Si1.35P1.65S12_at_800K) top
Crystal data top
Li10.35P1.65S12Si1.35Z = 2
Mr = 545.64Dx = 1.863 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.76517 (5) ÅCell parameters from 714 reflections
c = 12.67003 (12) ÅT = 800 K
V = 973.42 (1) Å3Block, pink
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2505 (8)0.2752 (7)0.1938 (6)12.051780.434 (6)
Li200.50.9499 (4)4.117430.883 (8)
Li30.2408 (3)0.2408 (3)020.28030.904 (13)
Li4000.2408 (6)9.940200.747 (8)
Si100.50.69087 (15)2.1752360.675
P100.50.69087 (15)2.1752360.325
P2000.53.50034
S100.1873 (2)0.41033 (16)3.98171
S200.29969 (18)0.10290 (15)2.62142
S300.6901 (2)0.78983 (14)2.37275
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.0760380.0653590.3165160.0081460.0047520.122378
Li20.0969510.0543130.005183000
Li30.1518530.1518530.4668630.1147630.0848630.084863
Li40.0978970.1928360.086957000
Si10.0387140.0233580.020580000
P10.0387140.0233580.020580000
P20.0382160.0382160.056568000
S10.0842010.0312750.035813000.001597
S20.0479560.0172200.034429000.017118
S30.0390890.0075050.043562000.003196
Geometric parameters (Å, º) top
Li1—S1i2.576 (7)Li4—S3vii2.744 (2)
Li1—S22.489 (8)P1—S2viii2.080 (2)
Li1—S3ii2.375 (6)P1—S32.085 (2)
Li1—S3iii2.477 (7)Si1—S2viii2.080 (2)
Li2—S1iv2.786 (2)Si1—S32.085 (2)
Li2—S2v2.616 (4)P2—S11.9965 (17)
Li2—S32.624 (5)Li1—Li1ix1.490 (17)
Li3—S1vi2.617 (4)Li1—Li32.476 (8)
Li3—S22.534 (2)Li1—Li43.315 (7)
Li4—S12.704 (7)Li1—Li4x3.058 (7)
Li4—S23.155 (5)Li2—Li3v3.1654 (11)
S1viii—Li2—S1iv159.3 (2)S2—Li4—S2xiii112.8 (3)
S1viii—Li2—S2xi97.66 (8)S2—Li4—S3vii85.5 (3)
S1viii—Li2—S3xii82.0 (2)S3vii—Li4—S3iii163.8 (3)
S2v—Li2—S2xi84.32 (17)S2iv—Si1—S2viii115.18 (15)
S2v—Li2—S3xii98.43 (14)S3—Si1—S2iv108.80 (12)
S2v—Li2—S3177.2 (3)S3—Si1—S3xii106.08 (14)
S3xii—Li2—S378.81 (16)S2iv—P1—S2viii115.18 (15)
S1—Li4—S1xiii74.77 (2)S3—P1—S2iv108.80 (12)
S1—Li4—S286.23 (14)S3—P1—S3xii106.08 (14)
S1—Li4—S2xiii161.0 (4)S1—P2—S1xiv108.89 (9)
S1—Li4—S3vii96.44 (10)S1—P2—S1xiii110.63 (9)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) y+1/2, x+1/2, z+1/2; (v) x, y, z+1; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
(Li9.81Sn0.81P2.19S12_at_12K) top
Crystal data top
Li9.81P2.19S12Sn0.81Z = 2
Mr = 616.86Dx = 2.133 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.70054 (3) ÅCell parameters from 762 reflections
c = 12.68610 (8) ÅT = 12 K
V = 960.33 (1) Å3Block, grey
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2551 (5)0.2718 (4)0.1817 (4)6.5 (3)0.486 (6)
Li200.50.0607 (6)8.3 (3)0.781 (8)
Li30.2408 (4)0.2408 (4)014.2 (5)0.717 (13)
Li4000.2458 (4)4.1 (2)0.744 (9)
Sn100.50.68727 (10)1.92 (3)0.405
P100.50.68727 (10)1.92 (3)0.595
P2000.51.91 (4)
S100.18890 (18)0.40917 (16)2.09 (5)
S200.29195 (19)0.1023 (2)3.45 (5)
S300.7005 (2)0.78737 (16)2.35 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.102 (8)0.035 (5)0.111 (5)0.012 (3)0.007 (4)0.051 (4)
Li20.071 (6)0.039 (5)0.204 (8)000
Li30.074 (5)0.074 (5)0.394 (13)0.034 (4)0.115 (4)0.115 (4)
Li40.034 (6)0.080 (6)0.043 (5)000
Sn10.0271 (11)0.0268 (10)0.0191 (10)000
P10.0271 (11)0.0268 (10)0.0191 (10)000
P20.0212 (8)0.0212 (8)0.0300 (16)000
S10.0486 (14)0.0186 (15)0.0121 (13)000.0030 (15)
S20.0531 (16)0.0332 (14)0.0448 (15)000.0083 (13)
S30.0339 (16)0.0290 (13)0.0265 (15)000.0033 (14)
Geometric parameters (Å, º) top
Li1—S1i2.447 (5)Li4—S3vii2.640 (2)
Li1—S22.443 (4)P1—S2viii2.107 (2)
Li1—S3ii2.442 (4)P1—S32.157 (2)
Li1—S3iii2.428 (4)Sn1—S2viii2.107 (2)
Li2iv—S1v2.734 (2)Sn1—S32.157 (2)
Li2iv—S2iv2.748 (7)P2—S12.0073 (17)
Li2iv—S32.600 (6)Li1—Li1ix1.775 (12)
Li3—S1vi2.606 (4)Li1—Li32.324 (6)
Li3—S22.504 (3)Li1—Li43.343 (5)
Li4—S12.645 (5)Li1—Li4x3.054 (5)
Li4—S23.125 (4)Li2iv—Li3iv3.173 (2)
S1viii—Li2iv—S1v163.9 (4)S2—Li4—S2xiii108.74 (18)
S1viii—Li2iv—S2xi96.05 (8)S2—Li4—S3vii84.67 (5)
S1viii—Li2iv—S3xii84.04 (18)S3vii—Li4—S3iii161.7 (2)
S2iv—Li2iv—S2xi82.4 (2)S2v—Sn1—S2viii118.46 (17)
S2iv—Li2iv—S3xii96.66 (19)S3—Sn1—S2v107.52 (11)
S2iv—Li2iv—S3179.0 (4)S3—Sn1—S3xii107.89 (12)
S3xii—Li2iv—S384.3 (2)S2v—P1—S2viii118.5 (2)
S1—Li4—S1xiii76.84 (16)S3—P1—S2v107.5 (6)
S1—Li4—S287.21 (11)S3—P1—S3xii107.9 (12)
S1—Li4—S2xiii164.0 (3)S1—P2—S1xiv109.24 (6)
S1—Li4—S3vii97.18 (7)S1—P2—S1xiii109.93 (12)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) x, y, z+1; (v) y+1/2, x+1/2, z+1/2; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
(Li9.81Sn0.81P2.19S12_at_300K) top
Crystal data top
Li9.81P2.19S12Sn0.81Z = 2
Mr = 616.86Dx = 2.110 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.73764 (3) ÅCell parameters from 481 reflections
c = 12.71660 (7) ÅT = 300 K
V = 970.87 (1) Å3Block, grey
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2562 (4)0.2740 (4)0.1866 (4)7.4 (2)0.473 (5)
Li200.50.0511 (5)7.9 (2)0.803 (7)
Li30.2431 (3)0.2431 (3)017.6 (5)0.750 (10)
Li4000.2440 (4)5.7 (2)0.709 (7)
Sn100.50.68834 (8)2.14 (2)0.405
P100.50.68834 (8)2.14 (2)0.595
P2000.52.33 (3)
S100.18790 (14)0.40867 (11)2.19 (4)
S200.29308 (17)0.10320 (18)3.83 (4)
S300.70019 (18)0.78795 (12)2.52 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.093 (6)0.081 (5)0.105 (5)0.005 (3)0.004 (4)0.016 (4)
Li20.109 (6)0.041 (4)0.149 (6)000
Li30.085 (4)0.085 (4)0.499 (15)0.055 (4)0.121 (4)0.121 (4)
Li40.036 (6)0.091 (6)0.090 (5)000
Sn10.0296 (9)0.0326 (9)0.0193 (7)000
P10.0296 (9)0.0326 (9)0.0193 (7)000
P20.0268 (7)0.0268 (7)0.0349 (14)000
S10.0549 (12)0.0131 (11)0.0151 (10)000.0020 (10)
S20.0545 (14)0.0411 (11)0.0500 (12)000.0054 (10)
S30.0389 (13)0.0319 (10)0.0251 (12)000.0047 (11)
Geometric parameters (Å, º) top
Li1—S1i2.474 (4)Li4—S3vii2.6510 (17)
Li1—S22.482 (4)P1—S2viii2.107 (18)
Li1—S3ii2.408 (4)P1—S32.1597 (17)
Li1—S3iii2.446 (4)Sn1—S2viii2.1074 (18)
Li2iv—S1v2.7746 (17)Sn1—S32.160 (17)
Li2iv—S2iv2.668 (5)P2—S12.0111 (12)
Li2iv—S32.692 (5)Li1—Li1ix1.669 (9)
Li3—S1vi2.599 (3)Li1—Li32.391 (5)
Li3—S22.534 (2)Li1—Li43.358 (4)
Li4—S12.661 (5)Li1—Li4x3.036 (5)
Li4—S23.125 (4)Li2iv—Li3iv3.1580 (12)
S1viii—Li2iv—S1v158.8 (2)S2—Li4—S2xiii110.06 (18)
S1viii—Li2iv—S2xi97.79 (9)S2—Li4—S3vii84.95 (5)
S1viii—Li2iv—S3xii81.9 (2)S3vii—Li4—S3iii162.3 (2)
S2iv—Li2iv—S2xi85.31 (18)S2v—Sn1—S2viii118.17 (13)
S2iv—Li2iv—S3xii96.82 (14)S3—Sn1—S2v107.54 (10)
S2iv—Li2iv—S3177.9 (3)S3—Sn1—S3xii108.18 (12)
S3xii—Li2iv—S381.04 (17)S2v—P1—S2viii118.2 (13)
S1—Li4—S1xiii76.21 (15)S3—P1—S2v107.54 (10)
S1—Li4—S286.86 (10)S3—P1—S3xii108.18 (12)
S1—Li4—S2xiii163.1 (3)S1—P2—S1xiv109.48 (7)
S1—Li4—S3vii96.93 (7)S1—P2—S1xiii109.45 (9)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) x, y, z+1; (v) y+1/2, x+1/2, z+1/2; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
(Li9.81Sn0.81P2.19S12_at_800K) top
Crystal data top
Li9.81P2.19S12Sn0.81Z = 2
Mr = 616.86Dx = 2.063 Mg m3
Tetragonal, P4_2/nmc:1Neutron radiation, λ = 0.36< lambda < 10.18 Ang Å
a = 8.81049 (3) ÅCell parameters from 338 reflections
c = 12.79398 (7) ÅT = 800 K
V = 993.13 (1) Å3Block, grey
Data collection top
IMateria at J-Parc
diffractometer
k =
Radiation source: time-of-flight, J-Parcl =
h =
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Li10.2815 (10)0.2780 (7)0.1970 (8)14.4 (6)0.451 (7)
Li200.50.0509 (5)9.5 (3)0.798 (7)
Li30.2452 (4)0.2452 (4)021.8 (8)0.795 (14)
Li4000.2406 (4)9.4 (4)0.710 (9)
Sn100.50.69148 (10)3.31 (3)0.405
P100.50.69148 (10)3.31 (3)0.595
P2000.53.35 (4)
S100.18796 (16)0.40966 (15)3.77 (5)
S200.2925 (2)0.1040 (2)5.98 (6)
S300.6970 (2)0.79120 (15)4.02 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.181 (11)0.050 (6)0.32 (2)0.017 (6)0.124 (8)0.027 (7)
Li20.192 (10)0.072 (5)0.097 (6)000
Li30.079 (4)0.079 (4)0.67 (3)0.000457 (46442095)0.106 (4)0.106 (4)
Li40.082 (9)0.230 (13)0.044 (6)000
Sn10.0549 (13)0.0367 (12)0.0343 (11)000
P10.0549 (13)0.0367 (12)0.0343 (11)000
P20.0398 (9)0.0398 (9)0.0476 (19)000
S10.0912 (19)0.0231 (15)0.0291 (15)000.0219 (14)
S20.0781 (19)0.0530 (14)0.0961 (17)000.0015 (15)
S30.0529 (18)0.0531 (15)0.0468 (16)000.0325 (16)
Geometric parameters (Å, º) top
Li1—S1i2.379 (6)Li4—S3vii2.7002 (18)
Li1—S22.754 (11)P1—S2viii2.143 (2)
Li1—S3ii2.415 (7)P1—S32.154 (2)
Li1—S3iii2.461 (6)Sn1—S2viii2.143 (2)
Li2iv—S1v2.795 (18)Sn1—S32.1541 (19)
Li2iv—S2iv2.697 (5)P2—S12.0195 (15)
Li2iv—S32.663 (5)Li1—Li1ix1.545 (15)
Li3—S1vi2.593 (4)Li1—Li32.557 (10)
Li3—S22.571 (3)Li1—Li43.530 (8)
Li4—S12.724 (5)Li1—Li4x2.858 (10)
Li4—S23.113 (4)Li2iv—Li3iv3.1829 (12)
S1viii—Li2iv—S1v159.2 (2)S2—Li4—S2xiii111.74 (19)
S1viii—Li2iv—S2xi97.62 (9)S2—Li4—S3vii85.16 (6)
S1viii—Li2iv—S3xii82.1 (2)S3vii—Li4—S3iii162.7 (2)
S2iv—Li2iv—S2xi85.37 (19)S2v—Sn1—S2viii117.07 (17)
S2iv—Li2iv—S3xii96.65 (15)S3—Sn1—S2v108.01 (5)
S2iv—Li2iv—S3178.0 (3)S3—Sn1—S3xii107.36 (11)
S3xii—Li2iv—S381.34 (18)S2v—P1—S2viii117.07 (17)
S1—Li4—S1xiii74.86 (17)S3—P1—S2v108.01 (5)
S1—Li4—S286.70 (12)S3—P1—S3xii107.36 (11)
S1—Li4—S2xiii161.6 (3)S1—P2—S1xiv109.12 (5)
S1—Li4—S3vii96.86 (7)S1—P2—S1xiii110.17 (11)
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (ii) y1/2, x+1/2, z1/2; (iii) y+1, x, z+1; (iv) x, y, z+1; (v) y+1/2, x+1/2, z+1/2; (vi) y+1/2, x+1/2, z1/2; (vii) y1, x, z+1; (viii) y1/2, x+1/2, z+1/2; (ix) x+1/2, y+1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x, y+1, z+1; (xii) x, y+1, z; (xiii) x, y, z; (xiv) y, x, z+1.
 

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