Ti3V3Si5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to four equivalent Ti(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent V(1), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent V(2), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 12-coordinate geometry to two equivalent V(2), four equivalent V(1), two equivalent Si(3), and four equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent V(1), and two equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms.
Ti3V3Si5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to four equivalent Ti(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. All Ti(1)-Ti(2) bond lengths are 2.84 Å. The Ti(1)-Si(3) bond length is 2.96 Å. Both Ti(1)-Si(1) bond lengths are 2.67 Å. Both Ti(1)-Si(2) bond lengths are 2.62 Å. Both Ti(1)-Si(4) bond lengths are 2.61 Å. In the second Ti site, Ti(2) is bonded in a 12-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), two equivalent V(1), two equivalent Si(1), two equivalent Si(3), and two equivalent Si(4) atoms. Both Ti(2)-Ti(2) bond lengths are 2.55 Å. Both Ti(2)-V(1) bond lengths are 2.88 Å. Both Ti(2)-Si(1) bond lengths are 2.51 Å. Both Ti(2)-Si(3) bond lengths are 2.77 Å. Both Ti(2)-Si(4) bond lengths are 2.67 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Ti(2), two equivalent V(2), one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. Both V(1)-V(2) bond lengths are 2.87 Å. The V(1)-Si(1) bond length is 2.53 Å. The V(1)-Si(3) bond length is 2.53 Å. Both V(1)-Si(2) bond lengths are 2.57 Å. Both V(1)-Si(4) bond lengths are 2.67 Å. In the second V site, V(2) is bonded in a 12-coordinate geometry to two equivalent V(2), four equivalent V(1), two equivalent Si(3), and four equivalent Si(4) atoms. There is one shorter (2.48 Å) and one longer (2.63 Å) V(2)-V(2) bond length. Both V(2)-Si(3) bond lengths are 2.76 Å. All V(2)-Si(4) bond lengths are 2.56 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent Ti(2), and two equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), four equivalent V(1), and two equivalent Si(2) atoms. There is one shorter (2.45 Å) and one longer (2.65 Å) Si(2)-Si(2) bond length. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Ti(1), four equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms. In the fourth Si site, Si(4) is bonded in a 7-coordinate geometry to one Ti(1), two equivalent Ti(2), two equivalent V(1), and two equivalent V(2) atoms.