Materials Data on Y2P7Rh12 by Materials Project

Abstract

Y2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Y is bonded to six equivalent Rh and six equivalent P atoms to form distorted YP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent YP6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.05 Å. There are three shorter (3.02 Å) and three longer (3.04 Å) Y–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.59 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent YP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one YP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.34–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.