Materials Data on Mg2B4Ru5 by Materials Project

Abstract

Mg2Ru5B4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg, ten Ru, and five B atoms. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ru bond distances ranging from 2.61–3.22 Å. There are a spread of Mg–B bond distances ranging from 2.63–2.89 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four Mg and four B atoms. All Ru–B bond lengths are 2.19 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to four Mg and six B atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.29 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. Both B–Ru bond lengths are 2.21 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) B–Ru bond lengths. In the third B site, B is bonded in a 6-coordinate geometry to three Mg and six Ru atoms. There are two shorter (2.19 Å) and two longer (2.29 Å) B–Ru bond lengths. In the fourth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. The B–B bond length is 1.91 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to two Mg, six Ru, and one B atom. There are a spread of B–Ru bond distances ranging from 2.18–2.26 Å.