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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Y bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Y atoms. All Mg–Y bond lengths are 3.66 Å. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.44 Å. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY4Mg8 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY4Mg8 cuboctahedra. There are two shorter (3.26 Å) and two longer (3.35 Å) Mg–Y bond lengths. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with eight equivalent YMg12 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form a mixture of corner and face-sharing MgY4Mg8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.60 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.41 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with four equivalent YY2Mg10 cuboctahedra, corners with fourteen equivalent MgY4Mg8 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.37 Å. There are two shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.34 Å) and two longer (3.36 Å) Mg–Y bond lengths. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with four equivalent MgY4Mg8 cuboctahedra, corners with fourteen equivalent YY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗