Ni3ZnB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1), one B(2), and two equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to four equivalent Zn(1), two equivalent B(1), and two equivalent B(2) atoms. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. Zn(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), five equivalent Zn(1), and one B(1) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), three equivalent Ni(3), one Zn(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one B(1), and one B(2) atom.
Ni3ZnB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to three equivalent Zn(1), one B(2), and two equivalent B(1) atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ni(1)-Zn(1) bond length. The Ni(1)-B(2) bond length is 2.06 Å. Both Ni(1)-B(1) bond lengths are 2.02 Å. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to four equivalent Zn(1), two equivalent B(1), and two equivalent B(2) atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Ni(2)-Zn(1) bond lengths. Both Ni(2)-B(1) bond lengths are 2.10 Å. Both Ni(2)-B(2) bond lengths are 2.11 Å. In the third Ni site, Ni(3) is bonded in a 7-coordinate geometry to three equivalent B(1) and four equivalent B(2) atoms. There are two shorter (2.17 Å) and one longer (2.23 Å) Ni(3)-B(1) bond length. There are two shorter (2.14 Å) and two longer (2.17 Å) Ni(3)-B(2) bond lengths. Zn(1) is bonded in a 13-coordinate geometry to three equivalent Ni(1), four equivalent Ni(2), five equivalent Zn(1), and one B(1) atom. There are a spread of Zn(1)-Zn(1) bond distances ranging from 2.57-2.89 Å. The Zn(1)-B(1) bond length is 2.43 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), three equivalent Ni(3), one Zn(1), and one B(2) atom. The B(1)-B(2) bond length is 1.83 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ni(1), two equivalent Ni(2), four equivalent Ni(3), one B(1), and one B(2) atom. The B(2)-B(2) bond length is 1.84 Å.