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DOE OSTI · 1745213

Materials Data on Ti2FeB2Ru4Rh by Materials Project

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Abstract

Ti2Ru4FeRhB2 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 eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.90 Å. Both Ti–Rh bond lengths are 2.95 Å. There are a spread of Ti–B bond distances ranging from 2.56–2.88 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to eight Ru, two equivalent Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.70–2.92 Å. Both Ti–Rh bond lengths are 2.81 Å. There are one shorter (2.64 Å) and two longer (2.78 Å) Ti–B bond lengths. There are five 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 2.17 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 2.55 Å. Both Ru–B bond lengths are 2.14 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent B atoms. All Ru–B bond lengths are 2.19 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 2.53 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. 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 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms.

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36 MATERIALS SCIENCEB-Fe-Rh-Ru-Ticrystal structureTi2FeB2Ru4Rh

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2020-04-29. Materials Data on Ti2FeB2Ru4Rh by Materials Project. https://doi.org/10.17188/1745213

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36 MATERIALS SCIENCE↗