High‐Temperature Neutron Diffraction, Raman Spectroscopy, and First‐Principles Calculations of Ti3SnC2 and Ti2SnC

Herein, we report—for the first time—on the additive‐free bulk synthesis of Ti 3 SnC 2 . A detailed experimental study of the structure of the latter together with a secondary phase, Ti 2 SnC, is presented through the use of X‐ray diffraction ( XRD ), and high‐resolution transmission microscopy ( HRTEM ). A previous sample of Ti 3 SnC 2 , made using Fe as an additive and Ti 2 SnC as a secondary phase, was studied by high‐temperature neutron diffraction ( HTND ) and XRD . The room‐temperature crystallographic parameters of the two MAX phases in the two samples are quite similar. Based on Rietveld analysis of the HTND data, the average linear thermal expansion coefficients of Ti 3 SnC 2 in the a and c directions were found to be 8.5 (2)·10 −6 K −1 and 8.9 (1)·10 −6 K −1 , respectively. The respective values for the Ti 2 SnC phase are 10.1 (3)·10 −6 K −1 and 10.8 (6)·10 −6 K −1 . Unlike other MAX phases, the atomic displacement parameters of the Sn atoms in Ti 3 SnC 2 are comparable to those of the Ti and C atoms. When the predictions of the atomic displacement parameters obtained from density functional theory are compared to the experimental results, good quantitative agreement is found for the Sn atoms. In the case of the Ti and C atoms, the agreement is more qualitative. We also used first principles to calculate the elastic properties of both Ti 2 SnC and Ti 3 SnC 2 and their Raman active modes. The latter are compared to experiment and the agreement was found to be good.