Materials Data on CeMg14B by Materials Project

Abstract

Mg14CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.33 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.32 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.92 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.92 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one B atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.28 Å. The Mg–B bond length is 2.93 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five MgCe2Mg10 cuboctahedra. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with six MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.40 Å. Both Mg–Ce bond lengths are 3.21 Å. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six Mg atoms.