Materials Data on BaYMg6 by Materials Project

Abstract

BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.