Table 1 Structural parameters as determined from the single crystal data and structural optimization calculations as a function of pressure at 300 K

From: Pressure-tuning of α-RuCl3 towards a quantum spin liquid

  

0 GPa - C2/m

1.26 GPa - p\(\bar{3}\)1m

  

Experiment

DFT

Experiment

DFT

Ru

x

0

0

2/3

2/3

 

y

0.16651(2)

0.16633

1/3

1/3

 

z

1/2

1/2

1/2

1/2

Cl1

x

0.22680(13)

0.22618

0.3435(17)

0.34326

 

y

0

0

0

0.00024

 

z

0.73488(12)

0.73482

0.7400(20)

0.74149

Cl2

x

0.25058(10)

0.25005

  
 

y

0.17411(4)

0.17466

  
 

z

0.26761(9)

0.26788

  

Ru-Ru (Å)

3.4477(5) / 3.4570 (4)

3.4440 / 3.4589

3.4080(3)

3.4080

Ru-Cl-Ru (∘)

93.62(3) / 94.04(3)

93.63 / 94.25

92.8(4)

92.73

  1. At ambient pressure, the lattice parameter is am = 5.9875(6) Å, bm = 10.3529(3) Å, cm = 6.0456(6) Å and β=108.777(9), and the structure is described by the space group C2/m. At 1.26 GPa, the lattice parameters are ah = bh = 5.9028(4) Å and ch = 5.562(10) Å, and the structure of a single Cl-Ru-Cl layer is described by the trigonal layer group p\(\bar{3}\)1m. We note that the fractional coordinate we obtain from structural optimization calculations for the chlorine atom very slightly deviates from the p\(\bar{3}\)1m symmetry. Illustrations of the ambient and high-pressure structural models are shown in Fig. 6a–d, respectively.
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