Skip to main content
. 2020 Feb 6;124(9):5409–5424. doi: 10.1021/acs.jpcc.9b10924

Table 5. Parameters from Fitting the Peaks in T(r) for the Lithium-Containing Samplesa.

parameters LiSi LiSiS
rSO (Å)   1.474*
uSO (Å)   0.044*
nSO   4.0*
rSiO (Å) 1.6242(3) 1.6239(3)
uSiO (Å) 0.0501(4) 0.0491(4)
nSiO 4.0* 4.0*
rLiO 1 (Å) 1.956(2) 1.951(2)
uLiO 1 (Å) 0.103(2) 0.099(2)
nLiO 1 3.31(6) 3.26(5)
vLiO 1 0.88 0.88
rLiO 2 (Å) 2.236(7) 2.222(6)
uLiO 2 (Å) 0.103† 0.099†
nLiO 2 1.33(5) 1.44
vLiO 2 0.17 0.19
ΣnLiO 4.64 4.69
ΣvLiO 1.05 1.06
LiO (Å) 2.036 2.034
rOO(S) (Å)   2.407†
uOO(S) (Å)   0.074*
nOO(S)   0.364*
rOO(Si) (Å) 2.6523† 2.6518†
uOO(Si) (Å) 0.0885(5) 0.0880(5)
nOO(Si) 4.38* 3.98*
a

See table footnote of Table 3 for the description of the fit parameters. LiO is the weighted mean of the two fitted Li–O distances. Fixed values are indicated by an asterisk, and bound values are indicated by a dagger (see text for details). The valence, vLiO, for each Li–O peak is calculated using bond valence parameters.85,87 Statistical errors from the fits are given in parentheses.