Materials Data on Dy(Al5Re)2 by Materials Project

Abstract

DyRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.31 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Re and sixteen Al atoms. All Dy–Re bond lengths are 3.44 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.49 Å. Re is bonded in a 10-coordinate geometry to one Dy and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.87 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.98 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.99 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Dy, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.63 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and nine Al atoms. The Al–Dy bond length is 3.27 Å. Both Al–Re bond lengths are 2.68 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.98 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to one Dy, two equivalent Re, and seven Al atoms. There are one shorter (2.77 Å) and two longer (2.88 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Dy, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.74 Å.