Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1) and six equivalent Si(1) atoms. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent C(1) atoms. Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. C(1) is bonded to six equivalent Ti(2) atoms to form face-sharing CTi6 octahedra.
Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1) and six equivalent Si(1) atoms. Both Ti(1)-Ti(1) bond lengths are 2.58 Å. All Ti(1)-Si(1) bond lengths are 2.60 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to five equivalent Si(1) and two equivalent C(1) atoms. There are a spread of Ti(2)-Si(1) bond distances ranging from 2.63-2.89 Å. Both Ti(2)-C(1) bond lengths are 2.16 Å. Si(1) is bonded in a 9-coordinate geometry to four equivalent Ti(1) and five equivalent Ti(2) atoms. C(1) is bonded to six equivalent Ti(2) atoms to form face-sharing CTi6 octahedra.