Materials Data on La2Nd(MnSi)6 by Materials Project

Abstract

NdLa2(MnSi)6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.12 Å. La3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.13 Å) and four longer (3.14 Å) La–Si bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å. In the second 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 2.72 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.50+, and one Si4- atom.