Zr12Ti4Ni8O crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to four equivalent Zr(2), two equivalent Ti(2), one Ni(1), three equivalent Ni(2), and one O(1) atom. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), one Ti(1), one Ti(2), one Ni(1), and three equivalent Ni(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Zr(2) and six equivalent Ni(2) atoms to form distorted face-sharing TiZr6Ni6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted TiZr6Ni6 cuboctahedra that share edges with two equivalent O(1)Zr6 octahedra, faces with two equivalent Ti(1)Zr6Ni6 cuboctahedra, and faces with four equivalent Ti(2)Zr6Ni6 cuboctahedra. 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 Zr(2), three equivalent Ti(2), and three equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), two equivalent Ti(2), one Ni(1), and two equivalent Ni(2) atoms. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share edges with six equivalent Ti(2)Zr6Ni6 cuboctahedra.
Zr12Ti4Ni8O crystallizes in the trigonal R-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to four equivalent Zr(2), two equivalent Ti(2), one Ni(1), three equivalent Ni(2), and one O(1) atom. There are two shorter (3.12 Å) and two longer (3.23 Å) Zr(1)-Zr(2) bond lengths. Both Zr(1)-Ti(2) bond lengths are 3.03 Å. The Zr(1)-Ni(1) bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.04 Å) Zr(1)-Ni(2) bond length. The Zr(1)-O(1) bond length is 2.27 Å. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Zr(2), one Ti(1), one Ti(2), one Ni(1), and three equivalent Ni(2) atoms. There are two shorter (3.10 Å) and two longer (3.28 Å) Zr(2)-Zr(2) bond lengths. The Zr(2)-Ti(1) bond length is 3.00 Å. The Zr(2)-Ti(2) bond length is 3.03 Å. The Zr(2)-Ni(1) bond length is 2.82 Å. There is one shorter (2.88 Å) and two longer (3.02 Å) Zr(2)-Ni(2) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Zr(2) and six equivalent Ni(2) atoms to form distorted face-sharing TiZr6Ni6 cuboctahedra. All Ti(1)-Ni(2) bond lengths are 2.55 Å. In the second Ti site, Ti(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted TiZr6Ni6 cuboctahedra that share edges with two equivalent O(1)Zr6 octahedra, faces with two equivalent Ti(1)Zr6Ni6 cuboctahedra, and faces with four equivalent Ti(2)Zr6Ni6 cuboctahedra. Both Ti(2)-Ni(1) bond lengths are 2.58 Å. All Ti(2)-Ni(2) bond lengths are 2.54 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 Zr(2), three equivalent Ti(2), and three equivalent Ni(2) atoms. All Ni(1)-Ni(2) bond lengths are 2.74 Å. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), one Ti(1), two equivalent Ti(2), one Ni(1), and two equivalent Ni(2) atoms. Both Ni(2)-Ni(2) bond lengths are 2.64 Å. O(1) is bonded to six equivalent Zr(1) atoms to form OZr6 octahedra that share edges with six equivalent Ti(2)Zr6Ni6 cuboctahedra.