Ti4Mn2O 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 bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(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 Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(2) atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Ti9Mn3 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent Mn(1)Ti9Mn3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra, faces with four equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-35°.
Ti4Mn2O 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 bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. Both Ti(1)-Ti(3) bond lengths are 3.14 Å. Both Ti(1)-Mn(1) bond lengths are 3.13 Å. Both Ti(1)-Mn(2) bond lengths are 2.72 Å. Both Ti(1)-O(1) bond lengths are 2.20 Å. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. Both Ti(2)-Ti(3) bond lengths are 2.76 Å. Both Ti(2)-Mn(1) bond lengths are 3.13 Å. Both Ti(2)-Mn(2) bond lengths are 3.13 Å. Both Ti(2)-O(1) bond lengths are 2.20 Å. In the third Ti site, Ti(3) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(1) atoms. All Ti(3)-Ti(3) bond lengths are 2.90 Å. All Ti(3)-Mn(1) bond lengths are 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(2) atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Ti9Mn3 cuboctahedra. All Mn(1)-Mn(2) bond lengths are 2.62 Å. In the second Mn site, Mn(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent Mn(1)Ti9Mn3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra, faces with four equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn(2)-Mn(2) bond lengths are 2.99 Å. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-35°.