Materials Data on LaMnFeSi2 by Materials Project

Abstract

LaMnFeSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.15 Å. 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. Fe3+ 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. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, two equivalent Mn2+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.72 Å.