β-(TMTTF)₂PF₆

Conditions

Material	β-(TMTTF)₂PF₆
Temperature	4.0 K
Pressure	Ambient

Parameters

a	6.936 Å	α	83.71 °
b	7.508 Å	β	87.20 °
c	13.045 Å	γ	70.81 °
Volume		637.655 Å³

Symmetry

Cell setting	Triclinic
Spacegroup	P -1
# Symmetry ops.	2

3D Crystal Structure

Color

Model

Display

Molecule # 1
Molecule # 2
Molecule # 3
Molecule # 4
Molecule # 5
Molecule # 6

Molecule # 7
Molecule # 8
Molecule # 9
Molecule # 10
Molecule # 11
Molecule # 12

2D Electronic Structure

Filling used: 0.750

Band path
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3-21G
6-311G
6-31G
6-31G*
def2-SVP

2D Crystal Structure

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Show hoppings (6-311G)
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Associated measurements (1)