Ti4Pd2H3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to four equivalent Pd(2) and four equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to one H(1) and one H(2) atom. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to four equivalent H(1) atoms. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to eight equivalent Ti(1), four equivalent Pd(2), and two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(2) and four equivalent Pd(1) atoms to form HTi2Pd4 octahedra that share corners with four equivalent H(1)Ti2Pd4 octahedra, corners with two equivalent H(2)Ti5Pd square pyramids, and edges with four equivalent H(1)Ti2Pd4 octahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to one Ti(2), four equivalent Ti(1), and one Pd(2) atom to form distorted HTi5Pd square pyramids that share  a cornercorner with one H(1)Ti2Pd4 octahedra, corners with five equivalent H(2)Ti5Pd square pyramids, and edges with four equivalent H(2)Ti5Pd square pyramids. The corner-sharing octahedra are not tilted.
Ti4Pd2H3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a square co-planar geometry to four equivalent Pd(2) and four equivalent H(2) atoms. All Ti(1)-Pd(2) bond lengths are 2.87 Å. All Ti(1)-H(2) bond lengths are 2.03 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to one H(1) and one H(2) atom. The Ti(2)-H(1) bond length is 2.20 Å. The Ti(2)-H(2) bond length is 1.89 Å. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to four equivalent H(1) atoms. All Pd(1)-H(1) bond lengths are 2.02 Å. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to eight equivalent Ti(1), four equivalent Pd(2), and two equivalent H(2) atoms. All Pd(2)-Pd(2) bond lengths are 2.86 Å. Both Pd(2)-H(2) bond lengths are 2.24 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(2) and four equivalent Pd(1) atoms to form HTi2Pd4 octahedra that share corners with four equivalent H(1)Ti2Pd4 octahedra, corners with two equivalent H(2)Ti5Pd square pyramids, and edges with four equivalent H(1)Ti2Pd4 octahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to one Ti(2), four equivalent Ti(1), and one Pd(2) atom to form distorted HTi5Pd square pyramids that share  a cornercorner with one H(1)Ti2Pd4 octahedra, corners with five equivalent H(2)Ti5Pd square pyramids, and edges with four equivalent H(2)Ti5Pd square pyramids. The corner-sharing octahedra are not tilted.