Materials Data on Ti8Al15Rh7 by Materials Project

Abstract

Ti8Rh7Al15 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ti, four Rh, and eight Al atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Rh bond distances ranging from 3.05–3.13 Å. There are a spread of Ti–Al bond distances ranging from 2.62–2.93 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ti, four equivalent Rh, and seven Al atoms. Both Ti–Ti bond lengths are 2.95 Å. All Ti–Rh bond lengths are 3.09 Å. There are a spread of Ti–Al bond distances ranging from 2.59–2.95 Å. In the third Ti site, Ti is bonded in a 1-coordinate geometry to four equivalent Rh and nine Al atoms. All Ti–Rh bond lengths are 3.10 Å. There are a spread of Ti–Al bond distances ranging from 2.62–2.90 Å. In the fourth Ti site, Ti is bonded to three Ti and four Rh atoms to form distorted TiTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, a cornercorner with one TiTi3Rh4 tetrahedra, corners with six AlTi3Rh4 tetrahedra, an edgeedge with one TiTi3Rh4 tetrahedra, edges with two equivalent AlTi3Rh4 tetrahedra, and faces with three AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–Rh bond distances ranging from 2.57–2.67 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Ti and seven Al atoms. There are a spread of Rh–Al bond distances ranging from 2.50–2.69 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Ti and six Al atoms. There are a spread of Rh–Al bond distances ranging from 2.51–2.69 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.51–2.69 Å. In the fourth Rh site, Rh is bonded in a body-centered cubic geometry to two equivalent Ti and six Al atoms. There are four shorter (2.58 Å) and two longer (2.59 Å) Rh–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six Ti atoms to form AlTi6 octahedra that share corners with six equivalent TiTi3Rh4 tetrahedra and corners with eighteen AlTi3Rh4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Ti and three Rh atoms. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the fifth Al site, Al is bonded in a distorted trigonal planar geometry to three Ti and three Rh atoms. In the sixth Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with two equivalent TiTi3Rh4 tetrahedra, corners with five AlTi3Rh4 tetrahedra, an edgeedge with one AlTi3Rh4 tetrahedra, edges with two equivalent TiTi3Rh4 tetrahedra, and faces with three AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. In the seventh Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with three AlTi3Rh4 tetrahedra, corners with four equivalent TiTi3Rh4 tetrahedra, edges with three AlTi3Rh4 tetrahedra, a faceface with one TiTi3Rh4 tetrahedra, and faces with two equivalent AlTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. In the eighth Al site, Al is bonded to three Ti and four Rh atoms to form distorted AlTi3Rh4 tetrahedra that share corners with three equivalent AlTi6 octahedra, corners with seven AlTi3Rh4 tetrahedra, edges with three AlTi3Rh4 tetrahedra, a faceface with one AlTi3Rh4 tetrahedra, and faces with two equivalent TiTi3Rh4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°.