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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti8C5 by Materials Project

Ti8C5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ti–C bond distances ranging from 2.11–2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8C5 by Materials Project

Ti4C3(Ti2C)2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Ti2C sheets oriented in the (0, 0, 1) direction and three Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti2C sheet, there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In each Ti4C3 sheet, there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.07 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗