Table 1 Lattice parameters obtained from PEDT and XRPD.
hexagonal subcell from Kamhi (ambient T) 12 | |||||
a0 = 4.13(1) Å | \(b={a}_{0}\) | c0 = 8.49(2) Å | \(\alpha =\beta =90^\circ \,\gamma =120^\circ \) | \(V=125.4\) Å3 | — |
modulated cell from PEDT (100 K) | |||||
\(a\sim {a}_{0}\) | \(b\sim {b}_{0}\sqrt{3}\) | \(c\sim {c}_{0}\) | \(\alpha =\beta =\gamma =90^\circ \) | \(V=244.38\) Å3 | \(\,\alpha =\frac{2}{3}\), |
\(a=4.086(3)\) Å | \(b=7.089(9)\) Å | \(c=8.439(9)\) Å | \(\gamma =\frac{1}{2}\) | ||
modulated cell from PEDT (300 K) | |||||
\(a=4.125(9)\) Å | \(b=7.140(5)\) Å | \(c=8.442(9)\) Å | \(\alpha =\beta =\gamma =90^\circ \) | \(V=248.61\) Å3 | \(\,\alpha =\frac{2}{3}\), |
\(\gamma \in [0.478(2),0.497(4)]\) | |||||
from XRPD (LeBail) in the modulated cell | |||||
T[K] | a[Å] | b[Å] | c[Å] | V[Å3] | d [g.cm−3] |
100 | 4.1141(2) | 7.1598(3) | 8.4634(3) | 249.31(2) | 2.6665(2) |
150 | 4.1155(2) | 7.1636(4) | 8.4646(3) | 249.55(3) | 2.6639(3) |
200 | 4.1189(2) | 7.1686(4) | 8.4671(3) | 250.01(3) | 2.6591(3) |
250 | 4.1215(2) | 7.1716(4) | 8.4683(3) | 250.30(1) | 2.6559(3) |
300 | 4.1247(1) | 7.1761(3) | 8.4723(2) | 250.772(6) | 2.6509(1) |
