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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3TlC by Materials Project

TlCTi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Ti–Tl bond lengths are 3.01 Å. Both Ti–C bond lengths are 2.13 Å. Tl is bonded to twelve equivalent Ti atoms to form TlTi12 cuboctahedra that share corners with twelve equivalent TlTi12 cuboctahedra, faces with six equivalent TlTi12 cuboctahedra, and faces with eight equivalent CTi6 octahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CTi6 octahedra and faces with eight equivalent TlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2TlC by Materials Project

Ti2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Ti–Tl bond lengths are 3.07 Å. All Ti–C bond lengths are 2.14 Å. Tl is bonded to six equivalent Ti and six equivalent Tl atoms to form TlTi6Tl6 cuboctahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent TlTi6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Tl–Tl bond lengths are 3.18 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent TlTi6Tl6 cuboctahedra, edges with six equivalent TlTi6Tl6 cuboctahedra, and edges with six equivalent CTi6 octahedra.

36 MATERIALS SCIENCE↗