Ti3PdO crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent O(1) atoms. Pd(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with four equivalent Pd(1)Ti8 cuboctahedra, edges with six equivalent Pd(1)Ti8 cuboctahedra, and edges with eight equivalent O(1)Ti6 octahedra. O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with eight equivalent Pd(1)Ti8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°.
Ti3PdO crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent O(1) atoms. Both Ti(1)-Pd(1) bond lengths are 2.68 Å. Both Ti(1)-O(1) bond lengths are 2.04 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent O(1) atoms. All Ti(2)-Pd(1) bond lengths are 2.84 Å. Both Ti(2)-O(1) bond lengths are 2.13 Å. Pd(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with four equivalent Pd(1)Ti8 cuboctahedra, edges with six equivalent Pd(1)Ti8 cuboctahedra, and edges with eight equivalent O(1)Ti6 octahedra. O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with eight equivalent Pd(1)Ti8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°.