Table 3 The details of integrating procedure at coordination numbers calculation.

From: Local structure of molten AuGa2 under pressure: Evidence for coordination change and planetary implications

rmin (Å)

rmax (Å)

Coordination number

Pair distribution function

Figure#

1.0

3.3

n AuGa

g AuGa (r)

5c

1.0

3.3

n GaAu

g GaAu (r)

5c

2.0

5.7

n AuAu

g AuAu (r)

5b

1.0

3.8

n Avg (calculated)*

g AuGa (r), g AuAu (r), g GaAu (r), g GaGa (r)

5a, 5b, 5c

1.0

3.8

n Avg (experimental)

ρ0 4πr2g(r)

S12**

  1. *n Avg (calculated) = C Au [n AuGa + n AuAu ] + C Ga [n GaAu + n GaGa ], C Au  ≈ 0.33 (Atomic concentration of Au) and C Ga  ≈ 0.67 (Atomic concentration of Ga).
  2. **See Supplementary Figure S12.
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