Materials Data on CeMg14Ni by Materials Project

Abstract

Mg14CeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. 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 CeMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.33 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, two equivalent Ce, and one Ni atom. There are two shorter (3.02 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ce bond lengths. The Mg–Ni bond length is 2.87 Å. 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 2.96–3.50 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. The Mg–Ce bond length is 3.24 Å. The Mg–Ni bond length is 3.09 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one Ni atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Ni bond length is 2.87 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. The Mg–Ce bond length is 3.19 Å. Ce is bonded to ten Mg and two equivalent Ni atoms to form distorted CeMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Ce–Ni bond lengths are 3.03 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.