Table 2. Refined Structural Parameters of Li6PS5(BH4) in Space Group F4̅3m (Cubic) at Room Temperaturea.
| atom | site | site occupancy | x | y | z | 102 × B/nm2 |
|---|---|---|---|---|---|---|
| Li1 | 48h | 0.44 | 0.3393(3) | =Li1(x) | 0.015(5) | 6.95 |
| Li2 | 24g | 0.12 | 1/4 | 1/4 | 0.01(4) | 6.95 |
| P1 | 4b | 1 | 1/2 | 1/2 | 1/2 | 2.7(4) |
| B1 | 4a | 0.67(4) | 0 | 0 | 0 | 2.4(10) |
| S1 | 4a | =1 – B1(g) | =B1(x) | =B1(y) | =B1(z) | =B1(B) |
| B2 | 4d | =1 – B1(g) | 3/4 | 3/4 | 3/4 | 1 |
| S2 | 4d | =1 – B2(g) | =B2(x) | =B2(y) | =B2(z) | =B2(B) |
| S3 | 16e | 1 | 0.3813(6) | =S3(x) | =S3(x) | 0.3(3) |
| H1 | 16e | =B1(g) | 0.07 | =H1(x) | =–H1(x) | 1 |
| H2 | 16e | =1 – H1(g) | 0.68 | =H2(x) | =H2(x) | 1 |
a
Lattice parameter: a = 1.001(8) nm. R-factor: Rwp = 3.36%, Rp = 2.61%, Re = 1.27%, and S = 2.65.