Materials Data on Pr2In8Pd by Materials Project

Abstract

Pr2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with eight equivalent PrIn12 cuboctahedra, edges with twelve InPr4In8 cuboctahedra, faces with five equivalent PrIn12 cuboctahedra, and faces with eight InPr4In8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.36 Å) Pr–In bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.82 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å. In the second In site, In is bonded to four equivalent Pr and eight In atoms to form distorted InPr4In8 cuboctahedra that share corners with eight equivalent InPr4In8 cuboctahedra, edges with four equivalent PrIn12 cuboctahedra, edges with eight equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with nine InPr4In8 cuboctahedra. All In–In bond lengths are 3.37 Å. In the third In site, In is bonded to four equivalent Pr and eight In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, edges with eight equivalent PrIn12 cuboctahedra, edges with eight equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with twelve InPr4In8 cuboctahedra. All In–In bond lengths are 3.36 Å.