Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. Ni(1) is bonded in a 6-coordinate geometry to one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(2), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Zr(3) and three equivalent Zr(2) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and one Ni(1) atom.
Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(5), two equivalent Sb(4), two equivalent Sb(6), and three equivalent Sb(2) atoms. The Zr(1)-Sb(5) bond length is 3.02 Å. Both Zr(1)-Sb(4) bond lengths are 2.97 Å. Both Zr(1)-Sb(6) bond lengths are 2.96 Å. There are two shorter (2.98 Å) and one longer (3.02 Å) Zr(1)-Sb(2) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to one Sb(6), two equivalent Sb(1), two equivalent Sb(5), and three equivalent Sb(3) atoms. The Zr(2)-Sb(6) bond length is 3.03 Å. Both Zr(2)-Sb(1) bond lengths are 2.98 Å. Both Zr(2)-Sb(5) bond lengths are 3.00 Å. There are two shorter (3.01 Å) and one longer (3.17 Å) Zr(2)-Sb(3) bond length. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(5), one Sb(6), two equivalent Sb(3), two equivalent Sb(4), and two equivalent Sb(7) atoms. The Zr(3)-Sb(1) bond length is 3.10 Å. The Zr(3)-Sb(5) bond length is 3.17 Å. The Zr(3)-Sb(6) bond length is 3.01 Å. Both Zr(3)-Sb(3) bond lengths are 3.09 Å. Both Zr(3)-Sb(4) bond lengths are 2.98 Å. Both Zr(3)-Sb(7) bond lengths are 3.14 Å. Ni(1) is bonded in a 6-coordinate geometry to one Sb(4), one Sb(7), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Ni(1)-Sb(4) bond length is 2.69 Å. The Ni(1)-Sb(7) bond length is 2.59 Å. Both Ni(1)-Sb(1) bond lengths are 2.62 Å. Both Ni(1)-Sb(2) bond lengths are 2.59 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(3), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the third Sb site, Sb(7) is bonded in a 3-coordinate geometry to two equivalent Zr(3) and one Ni(1) atom. In the fourth Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Zr(2), and two equivalent Ni(1) atoms. In the fifth Sb site, Sb(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1) and two equivalent Ni(1) atoms. In the sixth Sb site, Sb(3) is bonded in a 5-coordinate geometry to two equivalent Zr(3) and three equivalent Zr(2) atoms. In the seventh Sb site, Sb(4) is bonded in a 5-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), and one Ni(1) atom.