Materials Data on YMg by Materials Project

Abstract

MgY crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.37–3.53 Å. There are a spread of Mg–Y bond distances ranging from 3.24–3.43 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are two shorter (3.30 Å) and two longer (3.50 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.33–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with two equivalent MgY6Mg6 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.50 Å. There are a spread of Mg–Y bond distances ranging from 3.42–3.51 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY6Mg6 cuboctahedra, edges with five YY6Mg6 cuboctahedra, faces with four equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.53 Å. In the second Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with two equivalent MgY6Mg6 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with five equivalent MgY6Mg6 cuboctahedra, and faces with eight YY7Mg5 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.50 Å) Y–Y bond lengths. In the third Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with three equivalent MgY6Mg6 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, faces with three equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.50 Å.