Materials Data on PrGa3Pd by Materials Project

Abstract

PrPdGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Pr–Pd bond lengths are 3.45 Å. There are eight shorter (3.26 Å) and four longer (3.45 Å) Pr–Ga bond lengths. Pd is bonded to four equivalent Pr and eight Ga atoms to form distorted PdPr4Ga8 cuboctahedra that share corners with four equivalent GaPr4Ga4Pd4 cuboctahedra, corners with twelve equivalent PdPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Pd4 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra. There are four shorter (2.58 Å) and four longer (3.01 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pd, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Pr, four equivalent Pd, and four equivalent Ga atoms to form GaPr4Ga4Pd4 cuboctahedra that share corners with four equivalent PdPr4Ga8 cuboctahedra, corners with twelve equivalent GaPr4Ga4Pd4 cuboctahedra, edges with two equivalent PdPr4Ga8 cuboctahedra, faces with four equivalent PdPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Pd4 cuboctahedra.