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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er(AlGe)2 by Materials Project

Al2ErGe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to six equivalent Ge atoms to form distorted ErGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent ErGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Er–Ge bond lengths are 2.98 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent ErGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent ErGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.55 Å) and one longer (2.57 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Er and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeEr3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlGe by Materials Project

ErAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.92–3.07 Å. Al is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Al–Ge bond lengths are 2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AlGe3 by Materials Project

Er2AlGe3 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 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Er–Al bond lengths are 3.31 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.33 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.93–3.04 Å. Al is bonded to two equivalent Er and four Ge atoms to form distorted AlEr2Ge4 tetrahedra that share corners with two equivalent GeEr4Al3 pentagonal bipyramids and edges with four equivalent AlEr2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.55–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Er and three equivalent Al atoms to form distorted GeEr4Al3 pentagonal bipyramids that share corners with two equivalent AlEr2Ge4 tetrahedra and edges with six equivalent GeEr4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Er and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Al, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11(AlGe4)2 by Materials Project

Al2Er11Ge8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four equivalent Al and five Ge atoms. All Er–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.50 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to one Al and six Ge atoms to form distorted ErAlGe6 pentagonal bipyramids that share corners with eight equivalent ErGe7 pentagonal bipyramids, an edgeedge with one ErAlGe6 pentagonal bipyramid, and faces with six ErAlGe6 pentagonal bipyramids. The Er–Al bond length is 3.13 Å. There are a spread of Er–Ge bond distances ranging from 2.76–3.38 Å. In the third Er site, Er is bonded to seven Ge atoms to form distorted ErGe7 pentagonal bipyramids that share corners with seven ErAlGe6 pentagonal bipyramids, edges with two equivalent ErGe7 pentagonal bipyramids, and faces with six ErAlGe6 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.88–3.27 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Er–Al bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.03 Å. Al is bonded in a 11-coordinate geometry to seven Er, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.67 Å. Both Al–Ge bond lengths are 3.13 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Er, one Al, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al2Ge7 by Materials Project

Er6Al2Ge7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.01–3.58 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 2.99–3.60 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Er–Al bond lengths are 3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.00–3.04 Å. Al is bonded in a 4-coordinate geometry to four Er and four Ge atoms. There are two shorter (2.68 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.57 Å) and two longer (2.75 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fourth Ge site, Ge is bonded to eight Er and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing GeEr8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Al3Ge4 by Materials Project

Er2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.06–3.18 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.56 Å) and two longer (2.75 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Er and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Al atoms.

36 MATERIALS SCIENCE↗