Materials Data on Gd5P12Ru19 by Materials Project

Abstract

Gd5Ru19P12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Gd–Ru bond distances ranging from 3.04–3.38 Å. There are four shorter (3.06 Å) and two longer (3.11 Å) Gd–P bond lengths. In the second Gd site, Gd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Gd–Ru bond distances ranging from 3.05–3.37 Å. There are four shorter (3.06 Å) and two longer (3.11 Å) Gd–P bond lengths. In the third Gd site, Gd is bonded in a 6-coordinate geometry to nine Ru and six P atoms. There are four shorter (3.14 Å) and five longer (3.15 Å) Gd–Ru bond lengths. All Gd–P bond lengths are 2.99 Å. There are eleven inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are a spread of Ru–P bond distances ranging from 2.27–2.82 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.81 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two Gd, four Ru, and four P atoms. There are two shorter (2.83 Å) and two longer (2.84 Å) Ru–Ru bond lengths. There are a spread of Ru–P bond distances ranging from 2.30–2.35 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Gd, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.83 Å. There are two shorter (2.30 Å) and two longer (2.35 Å) Ru–P bond lengths. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.82 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.82 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the eighth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.31–2.51 Å. In the ninth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.31–2.52 Å. In the tenth Ru site, Ru is bonded in a 12-coordinate geometry to three Gd, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.31–2.52 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to six Gd and three P atoms. All Ru–P bond lengths are 2.33 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Gd and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Gd and five Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Ru atoms.