Materials Data on Yb5P7Pd9 by Materials Project

Abstract

Yb5Pd9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Pd and six equivalent P atoms. There are three shorter (3.23 Å) and six longer (3.25 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.00 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to nine Pd and six equivalent P atoms. There are six shorter (3.18 Å) and three longer (3.46 Å) Yb–Pd bond lengths. All Yb–P bond lengths are 3.11 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Pd and five P atoms. There are a spread of Yb–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Yb–P bond distances ranging from 2.83–2.89 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Yb, four Pd, and four P atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.35–2.56 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five Yb, three Pd, and four P atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.48–2.61 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Yb, three Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.35–2.88 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Yb and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Yb and five Pd atoms.