Materials Data on Y16Mg3AlNi4 by Materials Project

Abstract

Mg3Y16Ni4Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg, nine Y, and one Al atom to form distorted MgY9Mg2Al cuboctahedra that share a cornercorner with one AlY9Mg3 cuboctahedra, corners with two equivalent MgY9Mg2Al cuboctahedra, a faceface with one AlY9Mg3 cuboctahedra, and faces with two equivalent MgY9Mg2Al cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. The Mg–Al bond length is 3.06 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to one Mg, ten Y, two equivalent Ni, and one Al atom. There are a spread of Y–Y bond distances ranging from 3.45–3.66 Å. Both Y–Ni bond lengths are 3.51 Å. The Y–Al bond length is 3.21 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two Ni atoms. There are a spread of Y–Y bond distances ranging from 3.52–3.64 Å. There are one shorter (3.49 Å) and one longer (3.52 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four Y, and two Ni atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to one Mg, four Y, two equivalent Ni, and one Al atom. Both Y–Ni bond lengths are 2.83 Å. The Y–Al bond length is 3.51 Å. In the fifth Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. In the sixth Y site, Y is bonded in a 3-coordinate geometry to two equivalent Mg, three Y, three Ni, and one Al atom. All Y–Ni bond lengths are 2.82 Å. The Y–Al bond length is 3.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. Al is bonded to three equivalent Mg and nine Y atoms to form AlY9Mg3 cuboctahedra that share corners with three equivalent MgY9Mg2Al cuboctahedra and faces with three equivalent MgY9Mg2Al cuboctahedra.