Materials Data on BiPd3 by Materials Project
Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–3.00 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi4Pd8 cuboctahedra, edges with eighteen PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent PdBi4Pd8 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.93 Å) and two longer (2.98 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with sixteen PdBi4Pd8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Pd–Pd bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra.