Materials Data on YTh(B2Ru3)2 by Materials Project

Abstract

ThY(Ru3B2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to two equivalent Th, twelve Ru, and six B atoms. Both Th–Th bond lengths are 3.05 Å. There are four shorter (3.17 Å) and eight longer (3.21 Å) Th–Ru bond lengths. There are two shorter (3.18 Å) and four longer (3.20 Å) Th–B bond lengths. Y is bonded in a 12-coordinate geometry to two equivalent Y, twelve Ru, and six B atoms. Both Y–Y bond lengths are 3.05 Å. There are eight shorter (3.11 Å) and four longer (3.17 Å) Y–Ru bond lengths. There are two shorter (3.20 Å) and four longer (3.21 Å) Y–B bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Y and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to two equivalent Th, two equivalent Y, and four B atoms. All Ru–B bond lengths are 2.21 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Y, and six Ru atoms.