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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er6Mn4Al43 by Materials Project

Er6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mn, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mn bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.73 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMnAl by Materials Project

ErMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.36 Å) Er–Er bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Er–Mn bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Er–Al bond lengths. Mn is bonded to six equivalent Er, two equivalent Mn, and four equivalent Al atoms to form MnEr6Mn2Al4 cuboctahedra that share corners with eight equivalent AlEr6Mn4Al2 cuboctahedra, corners with ten equivalent MnEr6Mn2Al4 cuboctahedra, edges with six equivalent MnEr6Mn2Al4 cuboctahedra, faces with six equivalent MnEr6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlEr6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.72 Å. All Mn–Al bond lengths are 2.70 Å. Al is bonded to six equivalent Er, four equivalent Mn, and two equivalent Al atoms to form AlEr6Mn4Al2 cuboctahedra that share corners with eight equivalent MnEr6Mn2Al4 cuboctahedra, corners with ten equivalent AlEr6Mn4Al2 cuboctahedra, edges with six equivalent AlEr6Mn4Al2 cuboctahedra, faces with six equivalent AlEr6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnEr6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(MnAl)6 by Materials Project

Er(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.30 Å) Er–Mn bond lengths. There are a spread of Er–Al bond distances ranging from 2.89–3.05 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Er, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.63 Å. In the second Mn site, Mn is bonded to two equivalent Er, four equivalent Mn, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing MnEr2Mn4Al6 cuboctahedra. There are two shorter (2.61 Å) and four longer (2.64 Å) Mn–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Er, six Mn, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Er, six Mn, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, six Mn, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗