Materials Data on Sc3Nb3(B2Ru5)2 by Materials Project

Abstract

Sc3Nb3(Ru5B2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.85–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a 9-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.81–3.05 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Nb–Ru bond distances ranging from 2.77–2.92 Å. There are one shorter (2.76 Å) and two longer (2.87 Å) Nb–B bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four B atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Nb, and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.23 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to two Sc, one Nb, and six Ru atoms.