Table 1 Refined structural parameters of carbon monoxide sII clathrate at 25 K.
From: Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate
Atom type | Schoenflies and international notations | Coordinates of equivalent positions: (000; 0 ½ ½; ½ 0 ½; ½ ½ 0) + | Occupancy | ||||
|---|---|---|---|---|---|---|---|
Number of positions | Wyckoff notation | Point of symmetry | x | y | z | ||
O(1) | 8 | (a) | Td(-43m) | −1/8 | −1/8 | −1/8 | 1.00 |
O(2) | 32 | (e) | C3v(3m) | −0.217562 | −0.217562 | −0.217562 | 1.00 |
O(3) | 96 | (g) | CS(m) | −0.182699 | −0.182699 | −0.369759 | 1.00 |
D(1) | 32 | (e) | C3v(3m) | −0.157596 | −0.157596 | −0.157596 | 0.50 |
D(2) | 32 | (g) | C3v(3m) | −0.185507 | −0.185507 | −0.185507 | 0.50 |
D(3) | 96 | (g) | CS(m) | −0.195966 | −0.195966 | −0.315926 | 0.50 |
D(4) | 96 | (g) | CS(m) | −0.203384 | −0.203384 | −0.272634 | 0.50 |
D(5) | 96 | (g) | CS(m) | −0.142002 | −0.142002 | −0.371704 | 0.50 |
D(6) | 192 | (i) | C1(1) | −0.088553 | −0.228918 | 0.146786 | 0.50 |
O(S)† | 96 | (g) | CS(m) | 0.024985 | −0.012822 | −0.012822 | 0.1667 |
C(S)† | 96 | (g) | CS(m) | −0.030239 | −0.005751 | −0.005751 | 0.1667 |
O(L)* | 96 | (g) | CS(m) | 0.304209 | 0.348103 | 0.348103 | 0.1667 |
C(L)* | 96 | (g) | CS(m) | 0.324843 | 0.401434 | 0.324843 | 0.1667 |
