Materials Data on Nd2P7Rh12 by Materials Project

Abstract

Nd2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nd is bonded to twelve Rh and six equivalent P atoms to form distorted NdP6Rh12 cuboctahedra that share corners with three equivalent PRh6 octahedra, corners with twelve equivalent RhNdP4 tetrahedra, edges with six equivalent NdP6Rh12 cuboctahedra, edges with three equivalent RhNdP4 tetrahedra, and faces with two equivalent NdP6Rh12 cuboctahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nd–Rh bond distances ranging from 3.09–3.44 Å. There are three shorter (3.06 Å) and three longer (3.07 Å) Nd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.37–2.58 Å. In the second Rh site, Rh is bonded to one Nd and four P atoms to form distorted RhNdP4 tetrahedra that share corners with four equivalent NdP6Rh12 cuboctahedra, corners with nine equivalent RhNdP4 tetrahedra, an edgeedge with one NdP6Rh12 cuboctahedra, and edges with two equivalent RhNdP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.33–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Rh atoms to form distorted PRh6 octahedra that share corners with six equivalent NdP6Rh12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Rh atoms.