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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErMg5 by Materials Project

Mg5Er crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Er bond lengths are 3.27 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. Both Mg–Er bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to eleven Mg and one Er atom to form distorted MgErMg11 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with five MgEr2Mg10 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Er bond length is 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with eight MgErMg11 cuboctahedra, faces with three equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with two equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with five equivalent ErEr2Mg10 cuboctahedra, and faces with eight MgErMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. There are two shorter (3.35 Å) and one longer (3.40 Å) Mg–Er bond lengths. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with twelve MgErMg11 cuboctahedra. Both Er–Er bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMg5 by Materials Project

Mg5Er is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ErEr2Mg10 cuboctahedra, edges with ten MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form MgEr4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. All Mg–Er bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ErEr2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Er bond lengths are 3.34 Å. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Er–Er bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMg5 by Materials Project

Mg5Er is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Er is bonded to six equivalent Mg and six equivalent Er atoms to form ErEr6Mg6 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve equivalent MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. All Er–Er bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗