Materials Data on ScPIr by Materials Project

Abstract

ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.