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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er3Mg by Materials Project

MgEr3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.36 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Mg and eight Er atoms to form a mixture of edge, face, and corner-sharing ErEr8Mg4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Er–Er bond lengths. In the second Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with four equivalent ErEr12 cuboctahedra, edges with sixteen equivalent ErEr8Mg4 cuboctahedra, and faces with sixteen ErEr8Mg4 cuboctahedra. All Er–Er bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Mg by Materials Project

MgEr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve equivalent ErEr8Mg4 cuboctahedra, edges with eighteen equivalent ErEr8Mg4 cuboctahedra, faces with eight equivalent MgEr12 cuboctahedra, and faces with twelve equivalent ErEr8Mg4 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.48 Å) Mg–Er bond lengths. Er is bonded to four equivalent Mg and eight equivalent Er atoms to form ErEr8Mg4 cuboctahedra that share corners with four equivalent MgEr12 cuboctahedra, corners with fourteen equivalent ErEr8Mg4 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve equivalent ErEr8Mg4 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Mg4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.42–3.54 Å.

36 MATERIALS SCIENCE↗