Materials Data on TiPd3 by Materials Project

Abstract

Pd3Ti is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with six equivalent TiPd12 cuboctahedra, corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eighteen PdTi4Pd8 cuboctahedra, faces with eight TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.78 Å) Ti–Pd bond lengths. In the second Ti site, Ti is bonded to twelve Pd atoms to form TiPd12 cuboctahedra that share corners with twelve equivalent TiPd12 cuboctahedra, edges with twenty-four PdTi4Pd8 cuboctahedra, faces with six equivalent TiPd12 cuboctahedra, and faces with twelve PdTi4Pd8 cuboctahedra. All Ti–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with twelve equivalent PdTi4Pd8 cuboctahedra, edges with eight TiPd12 cuboctahedra, edges with sixteen PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with fourteen PdTi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.79 Å. In the second Pd site, Pd is bonded to four Ti and eight Pd atoms to form distorted PdTi4Pd8 cuboctahedra that share corners with four equivalent TiPd12 cuboctahedra, corners with fourteen equivalent PdTi4Pd8 cuboctahedra, edges with six TiPd12 cuboctahedra, edges with twelve PdTi4Pd8 cuboctahedra, faces with four TiPd12 cuboctahedra, and faces with sixteen PdTi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.