Materials Data on Ca(PIr)2 by Materials Project

Abstract

Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.