Materials Data on La3(B3Ru4)2 by Materials Project

Abstract

La3Ru8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two La, twelve Ru, and six equivalent B atoms. Both La–La bond lengths are 3.21 Å. There are four shorter (3.19 Å) and eight longer (3.21 Å) La–Ru bond lengths. There are four shorter (3.25 Å) and two longer (3.26 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. In the third La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) B–La bond lengths. There are four shorter (2.21 Å) and two longer (2.26 Å) B–Ru bond lengths. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent La and five Ru atoms.