Table 3 Structural and energetic data of α-PbO2 type silicaa.

From: A machine-learned interatomic potential for silica and its relation to empirical models

  

Expt.

SCAN

GAP

Ambientb

a (Å)

4.097(1)

4.064

4.078

 

b (Å)

5.0462(9)

5.024

4.981

 

c (Å)

4.4946(8)

4.488

4.455

 

Si–O (Å)

1.742

1.760

1.749

  

1.776

1.763

1.755

  

1.855

1.816

1.812

 

ΔE (meV/SiO2)

—

566

534

p = 129 GPac

a (Å)

3.7277(2)

3.717

3.802

 

b (Å)

4.6576(2)

4.655

4.596

 

c (Å)

4.1609(3)

4.159

4.159

 

Si–O (Å)

1.624

1.622

1.626

  

1.655

1.649

1.657

  

1.677

1.678

1.681

  1. aThe computed lattice parameters are determined for 0 K. ΔE is the computed energy difference to α-quartz.
  2. bExperimental data taken from ref. 68; computed data at zero external pressure.
  3. cExperimental data taken from ref. 69.
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