Materials Data on LaY(MnSi)4 by Materials Project

Abstract

LaY(MnSi)4 crystallizes in the tetragonal P4/mmm 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 3.12 Å. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.06 Å. Mn+2.50+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Mn–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.50 Å.