An attempt was made to clarify the discrepancy between experimental and theoretical results concerning the preferred replacement of d- or b- In-cation sites by Sn. Density functional calculations were performed for a number of oxidized and reduced states of InSnO2 having various configurations of Sn-substituted cation sites. For reduced states, the probability that Sn occupied b-positions was significantly higher than that for d-sites. The results indicated that the more favorable occupancy of either b- or d-cation positions by Sn depended upon the mechanism of defect formation.

Interstitial Oxygen and Dopant Atoms Arrangement in Tin-Doped Indium Oxide. T.M.Inerbaev, R.Sahara, H.Mizuseki, Y.Kawazoe, T.Nakamura: Materials Transactions, 2007, 48[4], 666-9