Materials Data on LiCeMg14 by Materials Project

Abstract

LiMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ce atoms to form LiCe2Mg10 cuboctahedra that share corners with six equivalent LiCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgLiCeMg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.19–3.30 Å. Both Li–Ce bond lengths are 3.21 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiCeMg10 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg11 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ce atoms to form distorted MgLi2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ce2Mg8 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with four equivalent CeLi2Mg10 cuboctahedra, corners with ten MgLi2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fifth Mg site, Mg is bonded to one Li, ten Mg, and one Ce atom to form distorted MgLiCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.27 Å. The Mg–Ce bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, faces with three equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, faces with three equivalent LiCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.24 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgCeMg11 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.