Materials Data on BaCeMg14 by Materials Project

Abstract

BaMg14Ce is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ce atoms to form BaCe2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaCe2Mg10 cuboctahedra, edges with two equivalent CeBa2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.54 Å. Both Ba–Ce bond lengths are 3.51 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent BaCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeBa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.54 Å. There are one shorter (3.28 Å) and one longer (3.40 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.55 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to one Ba, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.51 Å. The Mg–Ce bond length is 3.44 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.51 Å. The Mg–Ce bond length is 3.37 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ce is bonded to two equivalent Ba and ten Mg atoms to form CeBa2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeBa2Mg10 cuboctahedra, edges with two equivalent BaCe2Mg10 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.