Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

Abstract

Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.