Zr6Ni16Si7 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Si(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Ni(1), three equivalent Ni(2), and three equivalent Si(1) atoms. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to three equivalent Zr(1), three equivalent Ni(1), three equivalent Ni(2), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Zr(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face and corner-sharing SiZr4Ni8 cuboctahedra. In the second Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms.
Zr6Ni16Si7 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Si(1) atoms. All Zr(1)-Ni(1) bond lengths are 2.76 Å. All Zr(1)-Ni(2) bond lengths are 2.75 Å. All Zr(1)-Si(1) bond lengths are 2.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Ni(1), three equivalent Ni(2), and three equivalent Si(1) atoms. All Ni(1)-Ni(1) bond lengths are 2.59 Å. All Ni(1)-Ni(2) bond lengths are 2.55 Å. All Ni(1)-Si(1) bond lengths are 2.32 Å. In the second Ni site, Ni(2) is bonded in a 13-coordinate geometry to three equivalent Zr(1), three equivalent Ni(1), three equivalent Ni(2), one Si(2), and three equivalent Si(1) atoms. All Ni(2)-Ni(2) bond lengths are 2.70 Å. The Ni(2)-Si(2) bond length is 2.34 Å. All Ni(2)-Si(1) bond lengths are 2.51 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Zr(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face and corner-sharing SiZr4Ni8 cuboctahedra. In the second Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms.