Materials Data on Ti7B8(IrRh2)2 by Materials Project

Abstract

Ti7B8(IrRh2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve B atoms to form face-sharing TiB12 cuboctahedra. All Ti–B bond lengths are 2.40 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to four Ir, two equivalent Rh, and five B atoms. There are two shorter (2.69 Å) and two longer (2.89 Å) Ti–Ir bond lengths. Both Ti–Rh bond lengths are 2.72 Å. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.68 Å. There are two shorter (2.72 Å) and two longer (2.89 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.34–2.61 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.72 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.61 Å. In the fifth Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five B atoms. There are a spread of Ti–Rh bond distances ranging from 2.68–2.87 Å. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. In the seventh Ti site, Ti is bonded in a 11-coordinate geometry to two equivalent Ir, four Rh, and five B atoms. Both Ti–Ir bond lengths are 2.72 Å. There are two shorter (2.68 Å) and two longer (2.87 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.35–2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.80 Å. There are two shorter (2.24 Å) and one longer (2.39 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Ti, one Rh, and three B atoms. The Ir–Rh bond length is 2.81 Å. There are two shorter (2.24 Å) and one longer (2.38 Å) Ir–B bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Ti and three B atoms. There are two shorter (2.25 Å) and one longer (2.39 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to six Ti, one Ir, and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Ti and three B atoms. There are two shorter (2.24 Å) and one longer (2.40 Å) Rh–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the third B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. Both B–B bond lengths are 1.79 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to six Ti, one Rh, and two B atoms. In the sixth B site, B is bonded in a 9-coordinate geometry to six Ti, one Ir, and two B atoms. In the seventh B site, B is bonded in a 9-coordinate geometry to three Ti, four Ir, and two equivalent Rh atoms. In the eighth B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms.