Materials Data on Tm(Al5Re)2 by Materials Project

Abstract

Tm(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Tm–Re bond lengths. There are a spread of Tm–Al bond distances ranging from 3.05–3.50 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.13 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.96 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Tm, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Re, and four Al atoms.