Materials Data on TbMg4Cu by Materials Project

Abstract

TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.