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DOE OSTI2020

Materials Data on GdEr4Al15 by Materials Project

Er4GdAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve equivalent ErAl12 cuboctahedra, edges with twelve equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Er–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, corners with twelve equivalent AlGd2Er2Al8 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.09 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent GdAl12 cuboctahedra, corners with fourteen equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.93 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗