Materials Data on Zr2(PdRh)3 by Materials Project

Abstract

Zr2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Rh and six Pd atoms to form ZrPd6Rh6 cuboctahedra that share corners with twelve equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, edges with twelve PdZr4Pd2Rh6 cuboctahedra, faces with six equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with six PdZr4Pd2Rh6 cuboctahedra. There are a spread of Zr–Rh bond distances ranging from 2.80–2.84 Å. All Zr–Pd bond lengths are 2.85 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with four equivalent RhZr4Pd4Rh4 cuboctahedra, corners with eight equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd8 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six PdZr4Pd2Rh6 cuboctahedra, and faces with eight RhZr4Pd4Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. All Rh–Pd bond lengths are 2.82 Å. In the second Rh site, Rh is bonded to four equivalent Zr and eight Pd atoms to form RhZr4Pd8 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd8 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.85 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with sixteen PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with four equivalent PdZr4Pd2Rh6 cuboctahedra, and faces with ten RhZr4Pd4Rh4 cuboctahedra. All Rh–Pd bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr, six Rh, and two equivalent Pd atoms to form distorted PdZr4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdZr4Pd2Rh6 cuboctahedra, edges with four equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted PdZr4Pd4Rh4 cuboctahedra that share corners with four equivalent PdZr4Pd4Rh4 cuboctahedra, corners with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra.