Table 2.
Structure information
| System | SG and LC | Positions | LCH and LCC |
|---|---|---|---|
| Chair |
P-3 m1 (164), |
H: (0.3333, 0.6667, 0.5893) |
C-H: 1.110 |
| UDUDUD |
a = b = 2.504; c = 15.0 |
C: (0.3333, 0.6667, 0.5153) |
C-C: 1.537 |
| Tricycle |
Pbcm (57) |
H1: (0.4328, 0.1235, 0.2500) |
C1-H1: 1.108 |
| UUUDUD |
a = 15; b = 7.681; c = 2.544 |
C1: (0.4981, 0.0563, 0.2500) |
C1-C1: 1.539; C1-C2: 1.541 |
| |
|
H2: (0.6364, 0.1190, 0.2500) |
C2-H2: 1.109 |
| |
|
C2: (0.5731, 0.1934, 0.2500) |
C2-C2: 1.540; C2-C1: 1.541 |
| Stirrup |
Pmna (53) |
H: (0.0000, 0.3983, 0.5085) |
C-H: 1.105 |
| UUUDDD |
a = 2.549; b = 15.0; c = 3.828 |
C: (0.0000, 0.3639, 0.4620) |
C-C: 1.544 |
| Boat-1 |
pmmn (59) |
H: (0.5000, 0.2562, 0.5922) |
C-H: 1.105 |
| UUDDUU |
a = 15.0; b = 4.585; c = 4.328 |
C: (0.4622, 0.5939, 0.4317) |
C-C: 1.542, 1.548, 1.573 |
| Boat-2 |
Pbcm (57) |
H: (0.3987, 0.4932, 0.5036) |
C-H: 1.103 |
| UUUUDD |
a = 2.529; b = 4.309; c = 15.0 |
C: (0.5000, 0.1822, 0.5216) |
C-C: 1.537; 1.570 |
| twist-boat |
Pcca (54) |
H: (0.1215, 0.4079, 0.5609) |
C-H: 1.106 |
| UUDUDD | a = 4.417; b = 15.0; c = 4.987 | C: (0.0904, 0.4788, 0.6154) | C-C: 1.542; 1.548; 1.562 |
SG, space group; LC, lattice constant; Position, inequivalent atom positions for H and C atoms; LCH, C-H bond length; LCC, C-C bond length for the six fundamental allotropes of graphane [70].