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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3SiC2 by Materials Project

Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.71 Å. All Ti–C bond lengths are 2.09 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Si3C by Materials Project

Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ti–Si bond lengths are 2.61 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ti–Si bond distances ranging from 2.64–2.90 Å. Both Ti–C bond lengths are 2.16 Å. Si4- is bonded in a 9-coordinate geometry to nine Ti+3.20+ atoms. C4- is bonded to six equivalent Ti+3.20+ atoms to form face-sharing CTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2SiC by Materials Project

Ti2SiC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.70 Å. All Ti–C bond lengths are 2.12 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six equivalent Ti4+ atoms to form edge-sharing CTi6 octahedra.

36 MATERIALS SCIENCE↗