Materials Data on Pr2Ga5Au3 by Materials Project

Abstract

Pr2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Pr–Au bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.34–3.50 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Pr and eight Ga atoms to form distorted AuPr4Ga8 cuboctahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.11 Å) Au–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with eight equivalent GaPr4Ga4Au4 cuboctahedra, edges with two equivalent AuPr4Ga8 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the second Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with eight equivalent AuPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Au4 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the third Ga site, Ga is bonded in a distorted trigonal planar geometry to four equivalent Pr, three Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded to four equivalent Pr, four equivalent Au, and four equivalent Ga atoms to form GaPr4Ga4Au4 cuboctahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra.