Ta3V7Si6 crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 5-coordinate geometry to two equivalent Si(1) and three equivalent Si(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent V(1), three equivalent Si(1), and three equivalent Si(2) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(1), three equivalent V(2), and four equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), two equivalent V(2), and four equivalent V(1) atoms.
Ta3V7Si6 crystallizes in the hexagonal P-62m space group. Ta(1) is bonded in a 5-coordinate geometry to two equivalent Si(1) and three equivalent Si(2) atoms. Both Ta(1)-Si(1) bond lengths are 2.71 Å. There are two shorter (2.59 Å) and one longer (2.65 Å) Ta(1)-Si(2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 8-coordinate geometry to two equivalent V(1), three equivalent Si(1), and three equivalent Si(2) atoms. There is one shorter (2.41 Å) and one longer (2.48 Å) V(1)-V(1) bond length. All V(1)-Si(1) bond lengths are 2.56 Å. All V(1)-Si(2) bond lengths are 2.53 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. Both V(2)-Si(2) bond lengths are 2.67 Å. There are two shorter (2.51 Å) and one longer (2.53 Å) V(2)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ta(1), three equivalent V(2), and four equivalent V(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), two equivalent V(2), and four equivalent V(1) atoms.