Materials Data on Yb5P12Ir19 by Materials Project

Abstract

Yb5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are a spread of Yb–Ir bond distances ranging from 3.12–3.17 Å. All Yb–P bond lengths are 2.96 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Yb–Ir bond distances ranging from 3.04–3.41 Å. There are a spread of Yb–P bond distances ranging from 2.97–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.84–2.99 Å. There are one shorter (2.29 Å) and four longer (2.87 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent P atoms. All Ir–P bond lengths are 2.28 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.44 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Yb, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.41 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Yb, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Yb and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ir atoms.