Materials Data on Dy13Mg7Co4 by Materials Project

Abstract

Mg7Dy13Co4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Dy atoms to form MgDy9Mg3 cuboctahedra that share corners with three equivalent MgDy7Mg5 cuboctahedra, edges with three equivalent MgDy8Mg2Co2 cuboctahedra, and faces with nine MgDy7Mg5 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Dy bond distances ranging from 3.24–3.50 Å. In the second Mg site, Mg is bonded to five Mg and seven Dy atoms to form a mixture of corner and face-sharing MgDy7Mg5 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Dy bond distances ranging from 3.19–3.48 Å. In the third Mg site, Mg is bonded to two equivalent Mg, eight Dy, and two Co atoms to form distorted MgDy8Mg2Co2 cuboctahedra that share corners with two equivalent MgDy7Mg5 cuboctahedra, an edgeedge with one MgDy9Mg3 cuboctahedra, and faces with ten MgDy7Mg5 cuboctahedra. There are a spread of Mg–Dy bond distances ranging from 3.39–3.54 Å. There are one shorter (3.40 Å) and one longer (3.43 Å) Mg–Co bond lengths. There are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two Co atoms. Both Dy–Dy bond lengths are 3.55 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Dy–Co bond lengths. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.57 Å. Both Dy–Co bond lengths are 2.74 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Co atoms. All Dy–Dy bond lengths are 3.42 Å. All Dy–Co bond lengths are 2.76 Å. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to five Mg, one Dy, and three Co atoms. The Dy–Dy bond length is 3.45 Å. There are one shorter (2.72 Å) and two longer (2.80 Å) Dy–Co bond lengths. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Mg, eight Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.60 Å. Both Dy–Co bond lengths are 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to three equivalent Mg and six Dy atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to one Mg and eight Dy atoms.