Materials Data on CsCeMg14 by Materials Project

CsMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ce atoms to form CsCe2Mg10 cuboctahedra that share corners with six equivalent CsCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCs2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeCs2Mg10 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.36–3.53 Å. Both Cs–Ce bond lengths are 3.15 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 CsCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CeCs2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.42 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.52 Å. There are one shorter (3.37 Å) and one longer (3.44 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsCe2Mg10 cuboctahedra, corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.31 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.56 Å. The Mg–Ce bond length is 3.47 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 3.16 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 Cs and eleven Mg atoms. Ce is bonded to two equivalent Cs and ten Mg atoms to form CeCs2Mg10 cuboctahedra that share corners with six equivalent CeCs2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CsCe2Mg10 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.