Ti4Cu2O 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 Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(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 Cu(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Cu(2) atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Cu(1)Ti9Cu3 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Cu(2) 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 Cu(1)Ti9Cu3 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-38°.
Ti4Cu2O 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 Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. Both Ti(1)-Cu(1) bond lengths are 3.03 Å. Both Ti(1)-Cu(2) bond lengths are 2.69 Å. Both Ti(1)-O(1) bond lengths are 2.13 Å. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Cu(1), two equivalent Cu(2), and two equivalent O(1) atoms. Both Ti(2)-Cu(1) bond lengths are 2.97 Å. Both Ti(2)-Cu(2) bond lengths are 2.98 Å. Both Ti(2)-O(1) bond lengths are 2.13 Å. In the third Ti site, Ti(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu(1) atoms. All Ti(3)-Cu(1) bond lengths are 2.55 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Cu(2) atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent O(1)Ti6 octahedra and faces with six equivalent Cu(1)Ti9Cu3 cuboctahedra. All Cu(1)-Cu(2) bond lengths are 2.43 Å. In the second Cu site, Cu(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Cu(2)-Cu(2) bond lengths are 2.75 Å. 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 Cu(1)Ti9Cu3 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-38°.