Materials Data on Nd2MnFe3Si4 by Materials Project

Abstract

Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Fe–Si bond lengths are 2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, two equivalent Mn2+, two equivalent Fe+2.67+, and one Si4- atom. The Si–Si bond length is 2.66 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Fe+2.67+, and one Si4- atom.