Table 1 Comparison of different structure models for InTe with intermediate steps to the two interstitial model at 25 K.

From: Direct observation of one-dimensional disordered diffusion channel in a chain-like thermoelectric with ultralow thermal conductivity

 

Site occupancy (fractional)

RF

wRF

GoF

x in InxTe

Site

In1+

In3+

Te

Ini

(%)

(%)

Multiplicity

(4a)

(4b)

(8 h)

(8 f)

Full occupancy model

1

1

1

0

2.54

5.54

3.02

1

Vacancy model 1

0.901 (2)

0.999 (2)

1

0

2.06

4.14

2.26

0.95

Vacancy model 2

0.901 (2)

1

1

0

2.06

4.14

2.26

0.95

Two interstitial model

0.895 (1)

1

1

0.031 (1)

1.33

2.51

1.37

0.98

ICP-OES

       

0.98 (1)

  1. Note: The reliability factors RF and wRF based on structure factors as well as goodness-of-fit (GoF) describe the agreement between the structure model and experimental diffraction data. Only the two interstitial model gives the composition agreeing well with the experimental value measured by the inductively coupled plasma optical emission spectrometry (ICP-OES). The occupancy of Ini represents the sum of site occupancies of the two indium interstitials.
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