Results for “Fe-Mn-Y” | Engineering Papers

DOE OSTI2020

Materials Data on Y(Mn2Fe)4 by Materials Project

Y(Mn2Fe)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Mn and eight equivalent Fe atoms. There are four shorter (3.00 Å) and eight longer (3.05 Å) Y–Mn bond lengths. All Y–Fe bond lengths are 3.18 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Y, nine Mn, and four equivalent Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.37–2.89 Å. All Mn–Fe bond lengths are 2.57 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Mn, and four equivalent Fe atoms. All Mn–Fe bond lengths are 2.40 Å. Fe is bonded to two equivalent Y, eight Mn, and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Mn8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y6Mn14Fe9 by Materials Project

Y6Mn14Fe9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Mn and four equivalent Fe atoms. There are four shorter (2.91 Å) and four longer (3.04 Å) Y–Mn bond lengths. All Y–Fe bond lengths are 3.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Y, four equivalent Mn, and four equivalent Fe atoms to form distorted MnY4Mn4Fe4 cuboctahedra that share corners with four equivalent MnY4Mn4Fe4 cuboctahedra, corners with eight equivalent FeY3Mn6Fe3 cuboctahedra, faces with eight equivalent MnY4Mn4Fe4 cuboctahedra, and faces with eight equivalent FeY3Mn6Fe3 cuboctahedra. All Mn–Mn bond lengths are 2.64 Å. All Mn–Fe bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to three equivalent Y, six Mn, and four Fe atoms. All Mn–Mn bond lengths are 2.87 Å. There are one shorter (2.49 Å) and three longer (2.61 Å) Mn–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. In the second Fe site, Fe is bonded to three equivalent Y, six Mn, and three equivalent Fe atoms to form distorted FeY3Mn6Fe3 cuboctahedra that share corners with six equivalent MnY4Mn4Fe4 cuboctahedra, corners with six equivalent FeY3Mn6Fe3 cuboctahedra, faces with six equivalent MnY4Mn4Fe4 cuboctahedra, and faces with six equivalent FeY3Mn6Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗