Materials Data on NdPIr by Materials Project

Abstract

NdIrP is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd is bonded to six equivalent Ir and six equivalent P atoms to form a mixture of edge and face-sharing NdP6Ir6 cuboctahedra. There are two shorter (3.09 Å) and four longer (3.17 Å) Nd–Ir bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Nd–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent P atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent P atoms. There are two shorter (3.09 Å) and four longer (3.17 Å) Ir–Nd bond lengths. There are two shorter (2.37 Å) and one longer (2.38 Å) Ir–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ir atoms.