Materials Data on Ti8Cr3(B4Ru9)2 by Materials Project

Abstract

Ti8Cr3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.69 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.90 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.70 Å) and two longer (2.88 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.79–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.31 Å. There are four shorter (2.61 Å) and four longer (2.78 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.30 Å. There are four shorter (2.63 Å) and four longer (2.80 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the third Cr site, Cr is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) Cr–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Ru–B bond lengths. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. In the ninth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the tenth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.78 Å. There are two shorter (2.15 Å) and four longer (2.21 Å) B–Ru bond lengths. In the sixth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å.