Ti4Ni2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Ni(2) atoms to form distorted NiTi9Ni3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Ni(1)Ti9Ni3 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and three equivalent Ni(1) atoms. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Ni(1)Ti9Ni3 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-44°.
Ti4Ni2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent O(1) atoms. Both Ti(1)-Ni(1) bond lengths are 2.95 Å. Both Ti(1)-Ni(2) bond lengths are 2.59 Å. Both Ti(1)-O(1) bond lengths are 2.11 Å. In the second Ti site, Ti(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent O(1) atoms. Both Ti(2)-Ni(1) bond lengths are 2.84 Å. Both Ti(2)-Ni(2) bond lengths are 2.82 Å. Both Ti(2)-O(1) bond lengths are 2.14 Å. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni(1) atoms. All Ti(3)-Ni(1) bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Ni(2) atoms to form distorted NiTi9Ni3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Ni(1)Ti9Ni3 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.45 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and three equivalent Ni(1) atoms. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with six equivalent Ni(1)Ti9Ni3 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-44°.