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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2AlSi2 by Materials Project

Er2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (2.97 Å) and two longer (2.99 Å) Er–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Al, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al3Si2 by Materials Project

Er2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Er–Al bond distances ranging from 3.01–3.23 Å. There are a spread of Er–Si bond distances ranging from 2.86–2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Er and two equivalent Si atoms. Both Al–Si bond lengths are 2.60 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and two equivalent Si atoms. Both Al–Si bond lengths are 2.72 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er, three Al, and one Si atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4AlSi3 by Materials Project

Er4AlSi3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Si atoms. All Er–Al bond lengths are 3.08 Å. All Er–Si bond lengths are 2.99 Å. In the second Er site, Er is bonded in a body-centered cubic geometry to eight Si atoms. There are four shorter (3.03 Å) and four longer (3.07 Å) Er–Si bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Er atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Er atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Er(AlSi)2 by Materials Project

Er(AlSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to six equivalent Si atoms to form distorted ErSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent ErSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Er–Si bond lengths are 2.94 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent ErSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent ErSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.51 Å) and one longer (2.52 Å) Al–Si bond lengths. Si is bonded to three equivalent Er and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiEr3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al3Si by Materials Project

Er6Al3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to five Al atoms to form a mixture of distorted edge and corner-sharing ErAl5 trigonal bipyramids. There are a spread of Er–Al bond distances ranging from 3.11–3.39 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to four Al and two Si atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.30 Å. There are one shorter (2.95 Å) and one longer (3.13 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.65 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Er atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Er and one Al atom. The Al–Al bond length is 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Er2AlSi by Materials Project

Er2AlSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are a spread of Er–Al bond distances ranging from 3.06–3.18 Å. There are two shorter (2.99 Å) and two longer (3.01 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Al bond lengths. There are a spread of Er–Si bond distances ranging from 3.00–3.19 Å. Al is bonded in a 2-coordinate geometry to seven Er and two equivalent Si atoms. Both Al–Si bond lengths are 2.54 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ErAlSi by Materials Project

ErAlSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Er is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of edge and face-sharing ErAl6Si6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.14 Å) Er–Al bond lengths. There are four shorter (3.11 Å) and two longer (3.19 Å) Er–Si bond lengths. Al is bonded in a distorted trigonal planar geometry to six equivalent Er and three equivalent Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Er and three equivalent Al atoms.

36 MATERIALS SCIENCE↗