Zr2Ni3Si7 crystallizes in the tetragonal I4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Si(1), four equivalent Si(3), and four equivalent Si(5) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Si(2), and four equivalent Si(4) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), four equivalent Ni(1), two equivalent Si(4), and two equivalent Si(5) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Si(4), and four equivalent Si(2) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), two equivalent Ni(2), one Si(1), and four equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Si(5), and four equivalent Si(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Ni(2), and four equivalent Ni(1) atoms. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to four equivalent Zr(1), four equivalent Ni(1), and one Si(3) atom.
Zr2Ni3Si7 crystallizes in the tetragonal I4mm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Si(1), four equivalent Si(3), and four equivalent Si(5) atoms. All Zr(1)-Ni(1) bond lengths are 3.22 Å. All Zr(1)-Si(1) bond lengths are 2.93 Å. All Zr(1)-Si(3) bond lengths are 2.89 Å. All Zr(1)-Si(5) bond lengths are 3.13 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Si(2), and four equivalent Si(4) atoms. All Zr(2)-Ni(1) bond lengths are 3.01 Å. All Zr(2)-Ni(2) bond lengths are 3.01 Å. All Zr(2)-Si(2) bond lengths are 2.98 Å. All Zr(2)-Si(4) bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), four equivalent Ni(1), two equivalent Si(4), and two equivalent Si(5) atoms. All Ni(1)-Ni(1) bond lengths are 2.77 Å. Both Ni(1)-Si(4) bond lengths are 2.31 Å. Both Ni(1)-Si(5) bond lengths are 2.24 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Si(4), and four equivalent Si(2) atoms. The Ni(2)-Si(4) bond length is 2.26 Å. All Ni(2)-Si(2) bond lengths are 2.22 Å. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 2.37 Å. Both Si(1)-Si(3) bond lengths are 2.37 Å. All Si(1)-Si(1) bond lengths are 2.77 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Zr(2), two equivalent Ni(2), one Si(1), and four equivalent Si(2) atoms. All Si(2)-Si(2) bond lengths are 2.77 Å. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Zr(1), one Si(5), and four equivalent Si(1) atoms. The Si(3)-Si(5) bond length is 2.30 Å. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Zr(2), one Ni(2), and four equivalent Ni(1) atoms. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to four equivalent Zr(1), four equivalent Ni(1), and one Si(3) atom.