Materials Data on LaMg by Materials Project

Abstract

MgLa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight La atoms to form distorted MgLa8Mg4 cuboctahedra that share corners with eighteen LaLa5Mg7 cuboctahedra, edges with four equivalent LaLa4Mg8 cuboctahedra, edges with six equivalent MgLa8Mg4 cuboctahedra, faces with two equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. There are a spread of Mg–La bond distances ranging from 3.38–3.63 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.38–3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. There are a spread of La–La bond distances ranging from 3.41–3.78 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with nine equivalent MgLa8Mg4 cuboctahedra, corners with nine equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa5Mg7 cuboctahedra, faces with three equivalent MgLa8Mg4 cuboctahedra, and faces with nine LaLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.62 Å. In the third La site, La is bonded to eight Mg and four La atoms to form distorted LaLa4Mg8 cuboctahedra that share edges with four equivalent MgLa8Mg4 cuboctahedra, edges with fourteen LaLa5Mg7 cuboctahedra, faces with four equivalent MgLa8Mg4 cuboctahedra, and faces with ten LaLa5Mg7 cuboctahedra.