Materials Data on DyErMn4 by Materials Project

Abstract

ErDyMn4 is Hexagonal Laves-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to three equivalent Er, one Dy, and twelve Mn atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) Er–Er bond lengths. The Er–Dy bond length is 3.13 Å. There are a spread of Er–Mn bond distances ranging from 2.98–3.00 Å. Dy is bonded in a 12-coordinate geometry to one Er, three equivalent Dy, and twelve Mn atoms. All Dy–Dy bond lengths are 3.14 Å. There are a spread of Dy–Mn bond distances ranging from 2.99–3.03 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Dy and six Mn atoms to form MnDy6Mn6 cuboctahedra that share corners with twelve MnDy3Er3Mn6 cuboctahedra, edges with six equivalent MnDy6Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. In the second Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnDy3Er3Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnDy6Mn6 cuboctahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to three equivalent Er, three equivalent Dy, and six Mn atoms to form MnDy3Er3Mn6 cuboctahedra that share corners with eighteen MnDy6Mn6 cuboctahedra, edges with six equivalent MnDy3Er3Mn6 cuboctahedra, and faces with eighteen MnDy6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.52–2.60 Å. In the fourth Mn site, Mn is bonded to three equivalent Er, three equivalent Dy, and six Mn atoms to form MnDy3Er3Mn6 cuboctahedra that share corners with eighteen MnDy6Mn6 cuboctahedra, edges with six equivalent MnDy3Er3Mn6 cuboctahedra, and faces with eighteen MnDy6Mn6 cuboctahedra.