Materials Data on Ti2NiPd by Materials Project

Abstract

Ti2PdNi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Pd and four equivalent Ni atoms. All Ti–Pd bond lengths are 2.67 Å. There are two shorter (2.70 Å) and two longer (2.83 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Ni atoms. There are two shorter (2.66 Å) and two longer (2.86 Å) Ti–Pd bond lengths. All Ti–Ni bond lengths are 2.67 Å. Pd is bonded to eight Ti, two equivalent Pd, and two equivalent Ni atoms to form distorted PdTi8Ni2Pd2 cuboctahedra that share corners with ten equivalent PdTi8Ni2Pd2 cuboctahedra, edges with two equivalent PdTi8Ni2Pd2 cuboctahedra, edges with four equivalent NiTi8Ni2Pd2 cuboctahedra, faces with four equivalent PdTi8Ni2Pd2 cuboctahedra, and faces with eight equivalent NiTi8Ni2Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.77 Å. Both Pd–Ni bond lengths are 2.86 Å. Ni is bonded to eight Ti, two equivalent Pd, and two equivalent Ni atoms to form distorted NiTi8Ni2Pd2 cuboctahedra that share corners with ten equivalent NiTi8Ni2Pd2 cuboctahedra, edges with two equivalent NiTi8Ni2Pd2 cuboctahedra, edges with four equivalent PdTi8Ni2Pd2 cuboctahedra, faces with four equivalent NiTi8Ni2Pd2 cuboctahedra, and faces with eight equivalent PdTi8Ni2Pd2 cuboctahedra. Both Ni–Ni bond lengths are 2.77 Å.