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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2H4Pd by Materials Project

Ti2PdH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.10 Å) Ti–H bond lengths. Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.75 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form HTi4 tetrahedra that share corners with eight equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4H3Pd2 by Materials Project

Ti4Pd2H3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.87 Å. All Ti–H bond lengths are 2.03 Å. In the second Ti site, Ti is bonded in a linear geometry to two H atoms. There are one shorter (1.89 Å) and one longer (2.20 Å) Ti–H bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Pd–H bond lengths are 2.02 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.86 Å. Both Pd–H bond lengths are 2.24 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ti and four equivalent Pd atoms to form HTi2Pd4 octahedra that share corners with four equivalent HTi2Pd4 octahedra, corners with two equivalent HTi5Pd square pyramids, and edges with four equivalent HTi2Pd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share a cornercorner with one HTi2Pd4 octahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HPd by Materials Project

Ti2PdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.86 Å. All Ti–H bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to four equivalent Pd and one H atom. All Ti–Pd bond lengths are 2.79 Å. The Ti–H bond length is 1.91 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Ti atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent HTi5Pd square pyramids, edges with four equivalent PdTi8 cuboctahedra, and faces with four equivalent PdTi8 cuboctahedra. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–H bond lengths are 2.15 Å. H is bonded to five Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with four equivalent PdTi8 cuboctahedra, corners with five equivalent HTi5Pd square pyramids, and edges with four equivalent HTi5Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2Pd by Materials Project

Ti2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Pd and five equivalent H atoms to form distorted TiH5Pd4 square pyramids that share corners with four equivalent TiH5Pd4 square pyramids, corners with eight equivalent HTi5Pd square pyramids, edges with twelve equivalent TiH5Pd4 square pyramids, and faces with five equivalent TiH5Pd4 square pyramids. All Ti–Pd bond lengths are 2.84 Å. There is one shorter (1.93 Å) and four longer (2.05 Å) Ti–H bond length. Pd is bonded in a 10-coordinate geometry to eight equivalent Ti, four equivalent Pd, and two equivalent H atoms. All Pd–Pd bond lengths are 2.86 Å. Both Pd–H bond lengths are 2.33 Å. H is bonded to five equivalent Ti and one Pd atom to form distorted HTi5Pd square pyramids that share corners with five equivalent HTi5Pd square pyramids, corners with eight equivalent TiH5Pd4 square pyramids, and edges with eight equivalent HTi5Pd square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H3Pd by Materials Project

Ti2PdH3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight H atoms. There are four shorter (1.94 Å) and four longer (2.08 Å) Ti–H bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent H atoms. All Ti–Pd bond lengths are 2.80 Å. All Ti–H bond lengths are 1.90 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. In the second Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.78 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ti atoms to form HTi4 tetrahedra that share corners with four equivalent HTi4Pd square pyramids, corners with four equivalent HTi4 tetrahedra, edges with two equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti and one Pd atom to form HTi4Pd square pyramids that share corners with five equivalent HTi4Pd square pyramids, corners with eight equivalent HTi4 tetrahedra, edges with four equivalent HTi4Pd square pyramids, and edges with four equivalent HTi4 tetrahedra.

36 MATERIALS SCIENCE↗