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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.48–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with eighteen YY12 cuboctahedra, edges with ten YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of edge, corner, and face-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.52–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of edge, corner, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fourth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, and faces with eighteen YY12 cuboctahedra. There are two shorter (3.59 Å) and two longer (3.60 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with twelve YY10Mg2 cuboctahedra, edges with fifteen YY12 cuboctahedra, and faces with eighteen YY12 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY12 cuboctahedra, edges with twelve equivalent YY10Mg2 cuboctahedra, faces with two equivalent MgY12 cuboctahedra, and faces with eighteen YY10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.58 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen equivalent YY10Mg2 cuboctahedra, edges with four equivalent MgY12 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.48–3.64 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with nine equivalent MgY12 cuboctahedra, corners with nine equivalent YY9Mg3 cuboctahedra, edges with eighteen YY10Mg2 cuboctahedra, faces with three equivalent MgY12 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.41–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form a mixture of face, edge, and corner-sharing YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.42–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.62 Å. In the fourth Y site, Y is bonded to one Mg and eleven Y atoms to form a mixture of face, edge, and corner-sharing YY11Mg cuboctahedra. There are two shorter (3.47 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗