Materials Data on Er5P12Ir19 by Materials Project

Abstract

Er5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are a spread of Er–Ir bond distances ranging from 3.10–3.22 Å. All Er–P bond lengths are 2.97 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Er–Ir bond distances ranging from 3.06–3.42 Å. There are a spread of Er–P bond distances ranging from 2.96–3.04 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.36–2.46 Å. In the third 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 2.84–3.01 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er, six Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.40 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Er, five Ir, and four P atoms. The Ir–Ir bond length is 2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.