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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErAl2 by Materials Project

ErAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Al atoms. All Er–Er bond lengths are 3.39 Å. All Er–Al bond lengths are 3.24 Å. Al is bonded to six equivalent Er and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlEr6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl3 by Materials Project

Al3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Al atoms to form ErAl12 cuboctahedra that share corners with twelve equivalent ErAl12 cuboctahedra, edges with twenty-four equivalent AlEr4Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with twelve equivalent AlEr4Al8 cuboctahedra. All Er–Al bond lengths are 2.99 Å. Al is bonded to four equivalent Er and eight equivalent Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with twelve equivalent AlEr4Al8 cuboctahedra, edges with eight equivalent ErAl12 cuboctahedra, edges with sixteen equivalent AlEr4Al8 cuboctahedra, faces with four equivalent ErAl12 cuboctahedra, and faces with fourteen equivalent AlEr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Al2 by Materials Project

Al2Er3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Er–Al bond lengths are 3.28 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Er–Al bond lengths are 3.08 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.04 Å) and four longer (3.19 Å) Er–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms. There are one shorter (2.75 Å) and one longer (2.97 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl3 by Materials Project

Al3Er crystallizes in the trigonal R-3m 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, corners with twelve equivalent AlEr4Al8 cuboctahedra, edges with six equivalent AlEr4Al8 cuboctahedra, faces with six equivalent AlEr4Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlEr4Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, edges with twelve equivalent AlEr4Al8 cuboctahedra, faces with seven ErAl12 cuboctahedra, and faces with nine equivalent AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.01–3.03 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with fifteen AlEr4Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with two equivalent ErAl12 cuboctahedra, corners with ten AlEr4Al8 cuboctahedra, edges with seven ErAl12 cuboctahedra, edges with eight equivalent AlEr4Al8 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with ten AlEr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.94–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.73 Å) and two longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with fourteen AlEr4Al8 cuboctahedra, edges with four equivalent AlEr4Al8 cuboctahedra, edges with six ErAl12 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. All Al–Al bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al by Materials Project

AlEr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to six equivalent Er and five equivalent Al atoms. There are a spread of Er–Er bond distances ranging from 3.39–3.55 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.44 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to eight Er and five equivalent Al atoms. Both Er–Er bond lengths are 3.35 Å. There are a spread of Er–Al bond distances ranging from 3.14–3.49 Å. Al is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl by Materials Project

ErAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.06–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.03–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Er and four Al atoms to form a mixture of distorted edge, corner, and face-sharing AlEr8Al4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAl3 by Materials Project

Al3Er crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Al atoms to form a mixture of face and corner-sharing ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.11 Å) Er–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Er and six equivalent Al atoms. There are two shorter (2.79 Å) and four longer (2.82 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗